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Formula

Isobutyl heptyl ketone

CAS123-18-2

FormulaC12H24O

Synonym2,6,8-Trimethyl-4-nonanone, 2,6,8-trimethylnonan-4-one, Isobutyl heptyl ketone, 4-Nonanone, 2,6,8-trimethyl-, 2,6,8-Trimethyl-4-nonanone, Trimethyl 4-nonanone

Molecular weight184.32

InChI1S/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3

SynonymPyrocatechol, o-Benzenediol, o-Dihydroxybenzene, o-Dioxybenzene, o-Hydroxyphenol, o-Phenylenediol, c.i. Oxidation base 26, c.i. 76500, Catechol, Catechol (phenol), Durafur developer c, Fouramine pch, Fourrine 68, Oxyphenic acid, Pelagol grey c, Phthalhydroquinone, Pyrocatechin, Pyrocatechine, 1,2-Dihydroxybenzene, 2-Hydroxyphenol, o-Hydroquinone, Benzene, o-dihydroxy-, NCI-C55856, o-Diphenol, Katechol, Pyrokatechin, Pyrokatechol, Kachin, 1,2-Benzenediol (pyrocatechol), o-catecol, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-, NSC 1573, 1,2-Benzenediol, 1,2-Dihydroxybenzene, 2-Hydroxyphenol, 4-06-00-05557 (Beilstein Handbook Reference), AI3-03995, Benzene, o-dihydroxy-, BRN 0471401, C.I. 76500, C.I. Oxidation Base 26, Catechin (phenol), Catechol, Catechol (phenol), CCRIS 741, CI 76500, CI Oxidation Base 26, Durafur developer C, EC 204-427-5, EINECS 204-427-5, Fouramine PCH, Fourrine 68, HSDB 1436, Katechol, Katechol [Czech], NCI-C55856, NSC 1573, o-Benzenediol, o-Dihydroxybenzene, o-Dioxybenzene, o-Diphenol, o-Hydroquinone, o-Hydroxyphenol, o-Phenylenediol, ortho-Benzenediol, ortho-Dihydroxybenzene, ortho-Dioxybenzene, ortho-Hydroquinone, ortho-Hydroxyphenol, ortho-Phenylenediol, Oxyphenic acid, Pelagol Grey C, Phthalhydroquinone, Pyrocatechin, Pyrocatechine, Pyrocatechinic acid, Pyrocatechol, Pyrocatechuic acid, Pyrokatechin, Pyrokatechin [Czech], Pyrokatechol, Pyrokatechol [Czech], UNII-LF3AJ089DQ, 1,2-Benzenediol, Catechol, Pyrocatechol, Superlist Names 1,2-Benzenediol, Catechol, Pyrocatechol, Pyrocatechol, 1,2-Benzenediol, o-Benzenediol, Catechol, CI 76500, 1,2-Dihydroxybenzene o-Dihydroxybenzene, o-Dioxybenzene, o-Diphenol, o-Hydroquinone, 2-Hydroxyphenol o-Hydroxyphenol, Oxyphenic acid, o-Phenylenediol, Pyrocatechin, Pyrocatechinic acid Pyrocatechuic acid

Molecular weight110.11

SMILESc1(c(cccc1)O)O

InChI1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

Boiling Point245 ° C

Melting Point105 ° C

Atmospheric OH Rate Constant1.04E-10 cm3/molecule-sec

Henry's Law Constant3.14E-09 atm-m3/mole

pKa Dissociation Constant9.45

log P (octanol-water)0.88

Water solubility4.61E+05 mg/L

Isolongifolene

CAS1135-66-6

FormulaC15H24

Synonym2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, Isolongipholene, trans-Isolongifolene, (2S,4aR)-1,1,5,5-Tetramethyl-2,3,4,5,6,7-hexahydro-1H-2,4a-methanonaphthalene, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S)-, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-(-)-, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S-cis)-, (-)-Isolongifoline, (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, EINECS 214-494-2, iso-Longifolene, Isolongifolene, UNII-E0LN4V7EY4, (2S)-1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-, Isolongifolene, Hexahydrotetramethyl methanonaphthalene, 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-

Molecular weight204.35

SMILESCC1(C)CCC=C2C(C)(C)[C@H]3CC[C@@]12C3

InChI1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3

Hydroxycyclohexyl methyl ketone

CAS1123-27-9

FormulaC8H14O2

SynonymHydroxycyclohexyl methyl ketone, Ethanone, 1-(1-hydroxycyclohexyl)-, 1-(1-Hydroxycyclohexyl) ethanone, 1-(1-Hydroxycyclohexyl) ethan-1-one

Molecular weight142.20

Cyclohexyl isobutyrate

CAS1129-47-1

FormulaC10H18O2

SynonymPropanoic acid, 2-methyl-, cyclohexyl ester, Cyclohexyl isobutyrate, Cyclohexyl-2-methylpropanoate, Propanoic acid, 2-methyl-, cyclohexyl ester

Molecular weight170.25

InChI1S/C10H18O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

D-Dihydrogeraniol

CAS1117-61-9

FormulaC10H20O

Synonym6-Octen-1-ol, 3,7-dimethyl-, (R)-, (R)-(+)-ß-Citronellol, (R)-3,7-dimethyloct-6-en-1-ol, (R)-beta-Citronellol, AI3-00204, D-Citronellol, EINECS 214-250-5, UNII-P01OUT964K, (R)-3,7-Dimethyloct-6-en-1-ol, 6-Octen-1-ol, 3,7-dimethyl-, (3R)-, 6-Octen-1-ol, 3,7-dimethyl-, (R)-, 6-Octen-1-ol, 3,7-dimethyl-, (theta)-, D-Dihydrogeraniol, (R)-()-b-Citronellol, (R)-3,7-Dimethyl-6-octen-1-ol, (R)-3,7-Dimethyloct-6-en-1-ol, 6-Octen-1-ol, 3,7-dimethyl- (R)-

Molecular weight156.27

SMILESOCC[C@@H](CC/C=C(/C)C)C

InChI1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

Geranyl linalool

CAS1113-21-9

FormulaC20H34O

Synonym(E,E)-Geranyl linalool, 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (E,E)-, Geranyllinalol, Geranyl linallol, Linalool, geranyl-, (E,E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol, Geranyl linalool, Geranylinalool, 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (E,E)-, 3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraene-3-ol, (E,E)-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol

Molecular weight290.48

InChI1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+

Dipropyl sulfide

CAS111-47-7

FormulaC6H14S

SynonymPropyl sulfide, 4-Thiaheptane, Propane, 1,1'-thiobis-, Dipropyl sulphide, Dipropyl thioether, Propyl monosulfide, 1,1'-Thiobispropane, (n-C3H7)2S, n-Propyl sulfide, di-n-Propyl sulfide, Di-n-propyl thioether, NSC 78429, Sulfide, n-propyl-, 1,1'-Thiobispropane, 4-Thiaheptane, AI3-18787, CCRIS 3253, Di-n-propyl sulfide, Dipropyl sulfide, Dipropyl thioether, EINECS 203-873-8, NSC 78429, Propyl monosulfide, UNII-Q6J7GNX8F9, Dipropyl sulfide, Dipropyl sulphide, Propane, 1,1'-thiobis-, Propyl sulfide (8CI), Dipropyl sulfide

Molecular weight118.24

SMILESS(CCC)CCC

InChI1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3

Melting Point-1.03E+02 ° C

Boiling Point142.9 ° C

Water solubility351 mg/L

Atmospheric OH Rate Constant2.00E-11 cm3/molecule-sec

Henry's Law Constant2.44E-03 atm-m3/mole

log P (octanol-water)2.880

Isojasmone

CAS11050-62-7

FormulaC11H16O

SynonymIsojasmone, Hexyl cyclopentenone, 2-Hexyl cyclopent-2-enone

Molecular weight164.25

SMILESC1(=C(C(=O)CC1)C)C\C=C\CC

Cedrene

CAS11028-42-5

FormulaC15H24

Synonym1,7-di-epi-a-Cedrene, Cedr-8(15)-ene, Cedrene <1,7-di-epi-a>, 1H-3a,7-Methanoazulene,octahydro-3,8,8-trimethyl-6-6methylene, Cedrene, Octahydro-3,8,8-trimethyl-6-methylene-1H-sa,7-methanoazulene

Molecular weight204.35

InChI1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3

2,5-Hexanedione

CAS110-13-4

FormulaC6H10O2

SynonymAcetonyl acetone, hexane-2,5-dione, a,ß-Diacetylethane, Diacetonyl, 1,2-Diacetylethane, 2,5-Hexadione, Hexanedione-(2,5), Acetone, acetonyl-, HDO, 2,5-Diketohexane, CH3COCH2CH2COCH3, 2,5-Dioxohexane, NSC 7621, 2,5-Hexanedione, Acetone, acetonyl-, Acetonyl acetone, Diacetonyl, 1,2-Diacetylethane, a,b-Diacetylethane 2,5-Diketohexane

Molecular weight114.14

InChI1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

Water solubility1.79E+05 mg/L

Melting Point-5.50E+00 ° C

log P (octanol-water)-0.27

Atmospheric OH Rate Constant7.13E-12 cm3/molecule-sec

Vapor Pressure2.930 mm Hg

Boiling Point194 ° C

Henry's Law Constant4.43E-08 atm-m3/mole

Water solubilitymiscible

Refractive Index1.425

Vapor Pressure0.43 mm Hg ( 20 °C)

Merck14,71

StabilityStable. Incompatible with strong bases, strong reducing agents, strong oxidizing agents. Flammable.

Melting Point-6--5 °C

Density0.973 g/mL at 25 °C

Flash Point174 °F

Boiling Point191 °C

BRN Number506525

Isoamyl heptanoate

CAS109-25-1

FormulaC12H24O2

SynonymIsopentyl heptanoate, iso-Amyl n-heptanoate, 3-methylbutyl heptanoate, Isoamyl heptanoate, 3-Methylbutyl heptanoate

Molecular weight200.32

InChI1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3

Hexadecalactone

CAS109-29-5

FormulaC16H30O2

Synonym16-Hexadecanolide, Hexadecano-16-lactone, 16-hexadecanolactone, Oxacycloheptadecan-2-one, Dihydroambrettolide, Hexadecanoic acid, 16-hydroxy-, ?-lactone, Hexadecanolide, Juniperic acid lactone, 1,16-Hexadecanolide, 1,16-Hexadecanolactone, 16-Hydroxyhexadecanoic acid lactone, NSC 33546, Oxa-2-cycloheptadecanone, Hexadecalactone, Cyclohexadeanolide, Dihydroambrettolide, 1,16-Hexadecanolactone, Hexadecanolide, 16-Hexadecanolide 16-Hydroxyhexadecanoic acid lactone, Juniperic acid lactone, Oxacycloheptadecan-2-one

Molecular weight254.41

InChI1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2

Methyl amyl acetate

CAS108-84-9

FormulaC8H16O2

SynonymHSDB 1155, 4-Methylpent-2-yl acetate, AI3-11271, sek.Isohexylester kyseliny octove [Czech], sek.Isohexylester kyseliny octove, Acetic acid, 1,3-dimethylbutyl ester, 4-Methyl-2-pentanol, acetate, 4-Methyl-2-pentyl acetate, Methylisoamyl acetate, 1,3-Dimethylbutyl acetate, Acetic acid-1,3-dimethylbutyl ester, MAAc, 4-02-00-00161 (Beilstein Handbook Reference), UNII-IP9ZB28RWN, 2-Pentanol, 4-methyl-, acetate, 1,3-Dimethylbutylester kyseliny octove, 4-Methyl-2-pentyl acetate 2-Pentanol, 4-methyl-, acetate, Methyl amyl acetate, Dimethylbutyl acetate, 1,3-Dimethylbutylester kyseliny octove [Czech], s-Hexyl acetate, NSC 567, sec-Hexyl acetate, 2-Pentanol, 4-methyl-, 2-acetate, Methylisobutylcarbinyl acetate, Methylisobutyl carbinol acetate, 4-Methyl-2-pentanol acetate, Superlist Names Methyl amyl acetate, 4-Methyl-2-amyl acetate, BRN 1749848, Acetic acid, 4-methylpent-2-yl ester, UN1233, UN 1233, EINECS 203-621-7, Methylamyl acetate [UN1233] [Flammable liquid], Methylamyl acetate, 1,3-Dimethylbutyl ethanoate, Methylisobutylcarbinol acetate, MAAC Methylisoamyl acetate

log P (octanol-water)2.680

Boiling Point147.5 ° C

Vapor Pressure4 mm Hg

Molecular weight144.21

SMILESC([C@@H](OC(C)=O)C)C(C)C

InChI1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3

Water solubility1300 mg/L

Henry's Law Constant5.84E-04 atm-m3/mole

Melting Point-6.40E+01 ° C

Atmospheric OH Rate Constant8.16E-12 cm3/molecule-sec

Methyl acetoacetate

CAS105-45-3

FormulaC5H8O3

SynonymMethyl 3-oxobutanoate, Acetoacetic acid methyl ester, Methyl acetylacetonate Methyl 3-oxobutanoate, MAA, Acetoacetic methyl ester, Methylester kyseliny acetoctove, Methyl 3-oxobutyrate, Methyl acetoacetate, 3-Oxobutanoic acid methyl ester, Methyl acetylacetate, Methyl acetylacetonate, Acetoacetic acid, methyl ester, Butanoic acid, 3-oxo-, methyl ester, 1-Methoxybutane-1,3-dione

Molecular weight116.12

InChI1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

Citronellyl benzoate

CAS10482-77-6

FormulaC17H24O2

Synonym6-Octen-1-ol, 3,7-dimethyl-, 1-benzoate, 3,7-Dimethyl-6-octenyl benzoate, 6-Octen-1-ol, 3,7-dimethyl-, benzoate, Citronellyl benzoate, 3,7-Dimethyloct-6-en-1-yl benzoate, EINECS 233-988-9

Molecular weight260.37

SMILESO=C(OCC[C@@H](CC\C=C(\C)C)C)c1ccccc1

InChI1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3

Isoamyl tiglate

CAS10482-55-0

FormulaC10H18O2

SynonymEINECS 233-985-2, 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2Z)-, Isopentyl 2-methylcrotonate (Z)-, Isopentyl 2-methylcrotonate, 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (Z)-, Isoamyl tiglate, Isoamyl angelate

Molecular weight170.25

SMILESO=C(OCCC(C)C)\C(=C/C)C

Hydratropyl acetate

CAS10402-52-5

FormulaC11H14O2

Synonymb-Methylphenethyl acetate, Hydrotropic acetate, Benzeneethanol, beta-methyl-, acetate, Phenethyl alcohol, b-methyl-, acetate, 2-Phenylpropyl acetate, Benzeneethanol, ß-methyl-, acetate, beta-Methylphenylethyl acetate, Hydratropic acetate, Hydratropyl acetate, ß-Methylphenylethyl acetate, NSC 190972, ß-phenylpropyl acetate, ß-Methylphenethyl acetate, EINECS 233-871-2, 1-Methyl phenethyl acetate, Phenethyl alcohol, ß-methyl-, acetate, Benzeneethanol, beta-methyl-, 1-acetate, AI3-35577, Phenethyl alcohol, beta-methyl-, acetate

Molecular weight178.23

SMILESc1([C@@H](COC(C)=O)C)ccccc1

InChI1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3

Eugenyl phenylacetate

CAS10402-33-2

FormulaC18H18O3

SynonymEINECS 233-868-6, NSC 133460, 4-Allyl-2-methoxyphenyl phenylacetate, 4-(2-Propenyl)-2-methoxyphenyl phenylacetate, Benzeneacetic acid, 2-methoxy-4-(2-propenyl)phenyl ester, UNII-T6KBF67K9F, (2-Methoxy-4-prop-2-enyl phenyl) 2-phenyl acetate, Eugenyl phenylacetate, Eugenol phenylacetate, AI3-28805, Benzene acetic acid 2-methoxy-4-(2-propenyl) phenyl ester, Acetic acid, phenyl-, 4-allyl-2-methoxyphenyl ester, Benzeneacetic acid, 2-methoxy-4-(2-propen-1-yl)phenyl ester

Molecular weight282.34

SMILESc1(c(cc(CC=C)cc1)OC)OC(Cc1ccccc1)=O

Benzyl valerate

CAS10361-39-4

FormulaC12H16O2

SynonymPentanoic acid, phenylmethyl ester, AI3-02946, Valeric acid benzyl ester, Phenylmethyl valerate, Benzyl pentanoate, Benzyl valerianate, EINECS 233-789-7, Benzyl n-valerate, Valeric acid, benzyl ester, UNII-0195831F8E, Benzyanyl, Phenylmethyl (benzyl) valerate, Phenylmethyl pentanoate, Benzyl valerate

Molecular weight192.25

SMILESO=C(OCc1ccccc1)CCCC

InChI1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

Propyl crotonate

CAS10352-87-1

FormulaC7H12O2

SynonymEINECS 233-768-2, Propyl 2-butenoate, Propyl crotonate, (E)-2-Butenoic acid propyl ester, AI3-06127, 2-Butenoic acid, propyl ester, Crotonic acid, propyl ester, 2-Butenoic acid propyl ester, Propyl (2E)-2-butenoate

Molecular weight128.17

SMILESCCCOC(\C=C\C)=O

InChI1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

Dibenzyl

CAS103-29-7

FormulaC14H14

SynonymEINECS 203-096-4, NSC 30686, Dibenzyl, Dibenzil, Benzene, (phenylethyl)-, 1,2-Diphenylethane, s, 1,2-Diphenylethane(sym), Diphenylethylene, Dihydrostilbene, Bibenzyl, UNII-007C07V77Z, Benzene, 1,1-(1,2-ethanediyl) bis-, 1,2-Diphenylethane, sym-Diphenylethane, Benzene, 1,1'-(1,2-ethanediyl)bis-, s-Diphenylethane, AI3-06161, Dihydrostilbene 1,2-Diphenylethane, Ethane, 1,2-diphenyl-

Molecular weight182.26

InChI1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Atmospheric OH Rate Constant1.20E-11 cm3/molecule-sec

Boiling Point284 ° C

Melting Point52.5 ° C

Water solubility4.3 mg/L

log P (octanol-water)4.79

Henry's Law Constant6.37E-04 atm-m3/mole

SMILESc1(CCc2ccccc2)ccccc1

Benzyl octanoate

CAS10276-85-4

FormulaC15H22O2

SynonymOctanoic acid, phenylmethyl ester, Benzyl n-octanate, Benzyl caprylate, Octanoic acid, benzyl ester, Benzyl octanoate, Benzyl n-octanoate

Molecular weight234.33

InChI1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3

g-Terpinyl acetate

CAS10235-63-9

FormulaC12H20O2

Synonym1-methyl-4-(1-methylethylidene)cyclohexyl acetate, Cyclohexanol, 1-methyl-4-(1-methylethylidene)-, acetate, p-Menth-4(8)-en-1-ol, acetate, 1-Acetoxy-p-menth-4(8)-ene, 1-Methyl-4-(propan-2-ylidene)cyclohexyl acetate, ?-Terpineol acetate, g-Terpinyl acetate, ?-Terpenyl acetate, UNII-9W5WSA0D5Q, p-Menth-4-en-1-yl acetate, Cyclohexanol, 1-methyl-4-(1-methylethylidene)-, 1-acetate, EINECS 233-564-3

Molecular weight196.29

SMILESO=C(OC1(CC\C(=C(/C)C)CC1)C)C

InChI1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3

1-(2-Ethoxypropoxy) propan-2-ol

CAS10143-32-5

FormulaC8H18O3

SynonymDipropylene glycol ethyl ether, 1-(2-Ethoxypropoxy) propan-2-ol

Molecular weight162.23

SMILESO[C@@H](COC[C@@H](OCC)C)C

InChI1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3

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