Heptyl acetate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    112-06-1

    Molecular formula
    C9H18O2

    SMILES
    CCCCCCCOC(=O)C

    Retention indicies (RI)

    • DB5: 1113.0
    • Carbowax: 1364.0

  • Odor profile

    Fruity 91.09%
    Green 84.63%
    Sweet 72.13%
    Floral 68.12%
    Waxy 68.1%
    Herbal 63.49%
    Fresh 60.57%
    Fatty 59.51%
    Citrus 51.55%
    Banana 49.46%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -58.4 °F (USCG, 1999)
    • -50 °C

    Boiling point

    • 378.5 °F at 760 mmHg (USCG, 1999)
    • 192.00 to 193.00 °C. @ 760.00 mm Hg

    Flash point est.
    69.53 ˚C

    Flash point expt.

    • 154 °F (USCG, 1999)

    Solubility expt.

    • soluble in alcohol, ether; insoluble in water

  • Synonyms

    • Heptyl acetate
    • 112-06-1
    • Acetic acid, heptyl ester
    • Heptanyl acetate
    • 1-Heptyl acetate
    • N-HEPTYL ACETATE
    • n-Heptyl ethanoate
    • Acetate C-7
    • Heptyl ethanoate
    • Acetic acid n-heptyl ester
    • Heptanol acetate
    • FEMA No. 2547
    • Acetic Acid Heptyl Ester
    • n-Heptyl acetate (natural)
    • HEPTYLACETATE
    • NSC 3833
    • EINECS 203-932-8
    • BRN 1752297
    • DTXSID9047124
    • UNII-6551B78I5U
    • AI3-02072
    • NSC-3833
    • 6551B78I5U
    • HEPTYL ACETATE [FHFI]
    • DTXCID7027124
    • 4-02-00-00162 (Beilstein Handbook Reference)
    • Acetate C7
    • MFCD00027311
    • SCHEMBL36571
    • WLN: 7OV1
    • Heptyl acetate, >=98%, FG
    • CHEMBL2228455
    • FEMA 2547
    • NSC3833
    • CHEBI:165651
    • Tox21_302615
    • LMFA07010186
    • AKOS015904125
    • Heptyl acetate, natural, >=98%, FG
    • NCGC00256785-01
    • CAS-112-06-1
    • LS-13712
    • DB-370596
    • A0904
    • CS-0152145
    • NS00012520
    • Q2823832
    • 203-932-8

  • Applications

    Heptyl acetate, also known as heptyl ethanoate, CAS 112-06-1, is a fruity, green-woody ester whose versatility makes it valuable across numerous sectors: in the flavour industry it is blended into soft drinks, candies, baked goods, jams, yoghurts and rum-based beverages to recreate crisp pear, apple, raspberry, banana or fresh-cut grass notes; in fine fragrances, body sprays, soaps, detergents, scented candles and household cleaners it provides a subtle woody-rum nuance that deepens and prolongs the overall scent profile; as a solvent for printing inks, nitro-cellulose lacquers and specialty coatings it supplies good resin solvency, a relatively high boiling point and a much lower odour harshness than short-chain acetates, which improves worker comfort; agricultural technologists incorporate heptyl acetate into pheromone lures to monitor or disrupt fruit-borer and drosophila populations, supporting environmentally friendly pest management; analytical chemists use the substance as an internal or external standard in gas chromatography thanks to its high purity and distinctive mass-spectral signature; finally, the molecule serves as an intermediate for producing longer-chain esters, plasticiser additives and other value-added organic derivatives.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5901.28
    methanol 6814.68
    isopropanol 4738.83
    water 0.37
    ethyl acetate 2987.11
    n-propanol 4092.09
    acetone 7020.56
    n-butanol 3290.15
    acetonitrile 3280.97
    DMF 4524.41
    toluene 1071.85
    isobutanol 2829.38
    1,4-dioxane 3818.88
    methyl acetate 2304.3
    THF 5739.9
    2-butanone 3966.74
    n-pentanol 2164.73
    sec-butanol 3339.81
    n-hexane 1147.71
    ethylene glycol 595.87
    NMP 3058.94
    cyclohexane 789.87
    DMSO 6193.3
    n-butyl acetate 2344.14
    n-octanol 736.99
    chloroform 5175.76
    n-propyl acetate 1923.12
    acetic acid 3106.68
    dichloromethane 4528.08
    cyclohexanone 4894.67
    propylene glycol 1137.29
    isopropyl acetate 1839.51
    DMAc 2472.18
    2-ethoxyethanol 2173.26
    isopentanol 2587.97
    n-heptane 283.22
    ethyl formate 1465.62
    1,2-dichloroethane 3040.57
    n-hexanol 2039.38
    2-methoxyethanol 3818.67
    isobutyl acetate 1060.02
    tetrachloromethane 848.92
    n-pentyl acetate 1194.8
    transcutol 6429.6
    n-heptanol 636.27
    ethylbenzene 602.51
    MIBK 1510.62
    2-propoxyethanol 2504.19
    tert-butanol 4700.38
    MTBE 3675.55
    2-butoxyethanol 1149.28
    propionic acid 2439.72
    o-xylene 617.99
    formic acid 715.64
    diethyl ether 3979.66
    m-xylene 724.18
    p-xylene 748.87
    chlorobenzene 1388.33
    dimethyl carbonate 423.85
    n-octane 92.24
    formamide 971.66
    cyclopentanone 4424.89
    2-pentanone 3337.32
    anisole 1103.69
    cyclopentyl methyl ether 3169.0
    gamma-butyrolactone 3680.92
    1-methoxy-2-propanol 2916.05
    pyridine 3131.82
    3-pentanone 2008.19
    furfural 2378.28
    n-dodecane 54.76
    diethylene glycol 1423.1
    diisopropyl ether 844.63
    tert-amyl alcohol 3441.42
    acetylacetone 2478.42
    n-hexadecane 64.01
    acetophenone 919.56
    methyl propionate 1889.95
    isopentyl acetate 1828.27
    trichloroethylene 4762.59
    n-nonanol 597.02
    cyclohexanol 3045.69
    benzyl alcohol 971.71
    2-ethylhexanol 1178.39
    isooctanol 537.44
    dipropyl ether 1463.98
    1,2-dichlorobenzene 1116.07
    ethyl lactate 581.73
    propylene carbonate 1608.28
    n-methylformamide 2135.44
    2-pentanol 2229.43
    n-pentane 554.23
    1-propoxy-2-propanol 1971.96
    1-methoxy-2-propyl acetate 1537.89
    2-(2-methoxypropoxy) propanol 1055.52
    mesitylene 435.43
    ε-caprolactone 3117.9
    p-cymene 326.44
    epichlorohydrin 3765.59
    1,1,1-trichloroethane 3037.96
    2-aminoethanol 1658.84
    morpholine-4-carbaldehyde 2608.84
    sulfolane 4247.91
    2,2,4-trimethylpentane 180.46
    2-methyltetrahydrofuran 5061.64
    n-hexyl acetate 1602.39
    isooctane 134.25
    2-(2-butoxyethoxy)ethanol 1611.63
    sec-butyl acetate 1172.01
    tert-butyl acetate 1834.25
    decalin 306.19
    glycerin 1087.96
    diglyme 2632.79
    acrylic acid 1574.28
    isopropyl myristate 464.7
    n-butyric acid 3508.87
    acetyl acetate 1256.89
    di(2-ethylhexyl) phthalate 417.44
    ethyl propionate 1449.05
    nitromethane 4012.94
    1,2-diethoxyethane 2239.43
    benzonitrile 1406.87
    trioctyl phosphate 314.39
    1-bromopropane 2667.61
    gamma-valerolactone 4174.5
    n-decanol 402.07
    triethyl phosphate 418.28
    4-methyl-2-pentanol 948.77
    propionitrile 2475.61
    vinylene carbonate 1388.52
    1,1,2-trichlorotrifluoroethane 2656.1
    DMS 881.09
    cumene 384.87
    2-octanol 523.22
    2-hexanone 2276.5
    octyl acetate 588.77
    limonene 640.45
    1,2-dimethoxyethane 3583.12
    ethyl orthosilicate 445.6
    tributyl phosphate 466.85
    diacetone alcohol 1867.25
    N,N-dimethylaniline 685.35
    acrylonitrile 2567.53
    aniline 1603.88
    1,3-propanediol 2077.15
    bromobenzene 1558.66
    dibromomethane 3612.75
    1,1,2,2-tetrachloroethane 4239.3
    2-methyl-cyclohexyl acetate 866.62
    tetrabutyl urea 577.69
    diisobutyl methanol 547.04
    2-phenylethanol 905.25
    styrene 849.3
    dioctyl adipate 731.22
    dimethyl sulfate 783.29
    ethyl butyrate 1274.27
    methyl lactate 747.81
    butyl lactate 881.32
    diethyl carbonate 649.72
    propanediol butyl ether 1281.4
    triethyl orthoformate 770.05
    p-tert-butyltoluene 321.48
    methyl 4-tert-butylbenzoate 725.77
    morpholine 5659.33
    tert-butylamine 3015.93
    n-dodecanol 288.66
    dimethoxymethane 1915.67
    ethylene carbonate 1268.91
    cyrene 767.45
    2-ethoxyethyl acetate 1334.28
    2-ethylhexyl acetate 1358.31
    1,2,4-trichlorobenzene 1287.86
    4-methylpyridine 3116.85
    dibutyl ether 1385.31
    2,6-dimethyl-4-heptanol 547.04
    DEF 2934.24
    dimethyl isosorbide 1518.17
    tetrachloroethylene 2744.77
    eugenol 735.67
    triacetin 1121.41
    span 80 1085.0
    1,4-butanediol 808.78
    1,1-dichloroethane 3750.21
    2-methyl-1-pentanol 1808.03
    methyl formate 1211.05
    2-methyl-1-butanol 2429.13
    n-decane 112.22
    butyronitrile 2842.1
    3,7-dimethyl-1-octanol 806.1
    1-chlorooctane 533.31
    1-chlorotetradecane 162.54
    n-nonane 128.43
    undecane 73.84
    tert-butylcyclohexane 289.35
    cyclooctane 198.08
    cyclopentanol 3134.26
    tetrahydropyran 6026.26
    tert-amyl methyl ether 2204.91
    2,5,8-trioxanonane 1612.88
    1-hexene 2746.71
    2-isopropoxyethanol 1598.56
    2,2,2-trifluoroethanol 629.9
    methyl butyrate 2214.35

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.02%
Ginger (Australia) 1 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.09%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.02%
Orange, sweet (Japan) (oxygenated compounds) 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Fukuhara, fam. Rutaceae 0.01%
Orange, sweet (USA) (hydrocarbon-free) 8028-48-6 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.01%
Lemon (Japan) 4 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Heracleum platytaenium (Turkey) Heracleum platytaenium Boiss. (syn.H. spathyphyllum C.Koch),fam. Apiaceae 0.03%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Bergamot (Italy) 4 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Clementine (Italy) 3a Citrus clementina Hort. ex Tan., cultivar Oroval, fam. Rutaceae 0.01%
Clementine (Italy) 3b Citrus clementina Hort. ex Tan., cultivar Monreal, fam. Rutaceae 0.01%
Clementine (Italy) 3c Citrus clementina Hort. ex Tan., cultivar Comune, fam. Rutaceae 0.01%
Clementine (Uruguay) 1a Citrus clementina Hort. ex Tan., cultivar Nules, fam. Rutaceae 0.01%
Clementine (Uruguay) 1b Citrus clementina Hort. ex Tan., cultivar Comune, fam. Rutaceae 0.01%
Orange, sweet (Italy) 8 Maltese 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Maltese, fam. Rutaceae 0.01%
Orange, sweet (Italy) 7 FMC process 8028-48-6 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.01%
Bergamot (Uruguay) 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Lemon (Italy-Sicily) 15a Femminello siracusano 84929-31-7 Citrus limon (L.) Burm. f., cultivar Femminello siracusano, fam. Rutaceae 0.01%
Bergamot (Japan) 2 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy) 6 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy, Sicily) 1a Castagnaro 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy, Sicily) 1b Fantastico 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy, Sicily) 1c Feminello 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy, Sicily) 1d PCF 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Bergamot (Italy, Calabria) 8 8007-75-8 Citrus bergamia Risso et Poiteau, fam. Rutaceae 0.01%
Lemon (Italy-Sicily) 15b Femminello continella 84929-31-7 Citrus limon (L.) Burm. f., cultivar Femminello continella, fam. Rutaceae 0.01%
Lemon (Italy-Sicily) 15c Femminello incappuciato 84929-31-7 Citrus limon (L.) Burm. f., cultivar Femminello incappuciato, fam.Rutaceae 0.01%