3-Heptanyl acetate

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  • Identifiers

    CAS number
    5921-83-5

    Molecular formula
    C9H18O2

    SMILES
    CCCCC(CC)OC(=O)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 88.35%
    Green 73.41%
    Floral 71.91%
    Herbal 62.75%
    Sweet 62.47%
    Fresh 46.28%
    Apple 46.15%
    Banana 41.33%
    Woody 40.69%
    Pear 39.95%

     

    Flavor
    Herbal 53.58%
    Fruity 46.59%
    Green 44.0%
    Sweet 34.64%
    Tropical 33.34%
    Woody 33.06%
    Ethereal 32.44%
    Banana 31.62%
    Bitter 30.35%
    Fruit 30.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.91 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 185.00 °C. @ 760.00 mm Hg

    Flash point

    • 61.36 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in fats
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • heptan-3-yl acetate
    • 5921-83-5
    • 3-HEPTYL ACETATE
    • 3-heptanol, acetate
    • 3-Heptanyl acetate
    • 1-Ethylpentyl acetate
    • Hept-3-yl ethanoate
    • 3-Heptanol, 3-acetate
    • HEPTAN-3-YLACETATE
    • (+/-)-heptan-3-yl acetate
    • FEMA No. 3980
    • 79AS95G5J0
    • Heptan-3-yl acetate, (+/-)-
    • UNII-79AS95G5J0
    • DTXSID60904737
    • SCHEMBL125718
    • CHEBI:179878
    • DTXCID701333845
    • MFCD28404775
    • AKOS030524937
    • AS-40079
    • NS00124677
    • 3-Heptyl acetate, natural (US), >=96%, FG
    • Q27266739
    • 611-812-5

  • Applications

    3-Heptanyl acetate (CAS 5921-83-5) is primarily used as a fragrance ester and aroma compound; in perfumery it contributes fruity and green notes and is commonly employed in cosmetic and household-product formulations as a fragrance ingredient; in the flavor industry it may be used as an aroma additive subject to regulatory approvals and formulation limits; it can also function as an intermediate in the synthesis of fragrance and flavor compounds in industrial manufacturing; and it may serve as a processing aid or co-solvent in specialty formulations where a mild aliphatic ester is advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5064.42
    methanol 6360.35
    isopropanol 4608.64
    water 1.89
    ethyl acetate 2040.33
    n-propanol 4109.32
    acetone 3914.88
    n-butanol 3584.66
    acetonitrile 2932.49
    DMF 3655.85
    toluene 1376.78
    isobutanol 3234.04
    1,4-dioxane 3643.56
    methyl acetate 1855.3
    THF 4494.77
    2-butanone 2706.81
    n-pentanol 2466.82
    sec-butanol 3941.33
    n-hexane 1350.2
    ethylene glycol 744.51
    NMP 2963.73
    cyclohexane 1326.7
    DMSO 3608.17
    n-butyl acetate 2130.5
    n-octanol 1130.12
    chloroform 6781.43
    n-propyl acetate 1318.84
    acetic acid 2794.02
    dichloromethane 5055.66
    cyclohexanone 4195.32
    propylene glycol 1218.23
    isopropyl acetate 1317.52
    DMAc 2506.67
    2-ethoxyethanol 1866.0
    isopentanol 2863.3
    n-heptane 435.0
    ethyl formate 1492.88
    1,2-dichloroethane 2900.58
    n-hexanol 2822.14
    2-methoxyethanol 3056.62
    isobutyl acetate 901.61
    tetrachloromethane 1295.26
    n-pentyl acetate 1262.28
    transcutol 3762.12
    n-heptanol 954.7
    ethylbenzene 827.1
    MIBK 1270.41
    2-propoxyethanol 2656.05
    tert-butanol 4301.9
    MTBE 3302.71
    2-butoxyethanol 1252.61
    propionic acid 2357.74
    o-xylene 808.64
    formic acid 766.97
    diethyl ether 2905.53
    m-xylene 845.24
    p-xylene 1071.05
    chlorobenzene 1871.4
    dimethyl carbonate 438.2
    n-octane 153.75
    formamide 835.64
    cyclopentanone 3425.66
    2-pentanone 2248.68
    anisole 1186.97
    cyclopentyl methyl ether 2426.64
    gamma-butyrolactone 3235.75
    1-methoxy-2-propanol 2335.69
    pyridine 3313.06
    3-pentanone 1476.92
    furfural 2405.91
    n-dodecane 107.36
    diethylene glycol 1461.92
    diisopropyl ether 835.24
    tert-amyl alcohol 3593.99
    acetylacetone 1682.55
    n-hexadecane 123.53
    acetophenone 1019.23
    methyl propionate 1344.76
    isopentyl acetate 1815.71
    trichloroethylene 4644.68
    n-nonanol 879.45
    cyclohexanol 3408.22
    benzyl alcohol 1196.9
    2-ethylhexanol 1456.66
    isooctanol 757.37
    dipropyl ether 1371.02
    1,2-dichlorobenzene 1429.21
    ethyl lactate 546.25
    propylene carbonate 1691.7
    n-methylformamide 1889.97
    2-pentanol 2471.74
    n-pentane 866.38
    1-propoxy-2-propanol 1874.46
    1-methoxy-2-propyl acetate 1248.53
    2-(2-methoxypropoxy) propanol 985.6
    mesitylene 547.96
    ε-caprolactone 2998.04
    p-cymene 488.2
    epichlorohydrin 3112.41
    1,1,1-trichloroethane 3212.16
    2-aminoethanol 1724.61
    morpholine-4-carbaldehyde 2619.27
    sulfolane 3610.48
    2,2,4-trimethylpentane 313.97
    2-methyltetrahydrofuran 4079.97
    n-hexyl acetate 1814.45
    isooctane 211.44
    2-(2-butoxyethoxy)ethanol 1352.9
    sec-butyl acetate 919.69
    tert-butyl acetate 1312.83
    decalin 428.76
    glycerin 1181.06
    diglyme 2212.79
    acrylic acid 1723.56
    isopropyl myristate 571.12
    n-butyric acid 3163.18
    acetyl acetate 998.31
    di(2-ethylhexyl) phthalate 536.12
    ethyl propionate 1004.3
    nitromethane 2875.33
    1,2-diethoxyethane 1617.03
    benzonitrile 1844.86
    trioctyl phosphate 410.88
    1-bromopropane 2895.3
    gamma-valerolactone 3570.81
    n-decanol 602.32
    triethyl phosphate 430.23
    4-methyl-2-pentanol 1119.64
    propionitrile 2572.16
    vinylene carbonate 1537.15
    1,1,2-trichlorotrifluoroethane 2285.26
    DMS 840.67
    cumene 537.32
    2-octanol 778.8
    2-hexanone 1767.66
    octyl acetate 735.73
    limonene 890.44
    1,2-dimethoxyethane 3247.73
    ethyl orthosilicate 449.0
    tributyl phosphate 523.18
    diacetone alcohol 1403.85
    N,N-dimethylaniline 838.03
    acrylonitrile 2457.3
    aniline 1675.99
    1,3-propanediol 2066.06
    bromobenzene 2062.15
    dibromomethane 4204.69
    1,1,2,2-tetrachloroethane 4338.33
    2-methyl-cyclohexyl acetate 883.36
    tetrabutyl urea 647.13
    diisobutyl methanol 640.68
    2-phenylethanol 1173.63
    styrene 1058.36
    dioctyl adipate 766.85
    dimethyl sulfate 758.38
    ethyl butyrate 1046.09
    methyl lactate 681.58
    butyl lactate 886.17
    diethyl carbonate 623.01
    propanediol butyl ether 1335.53
    triethyl orthoformate 696.1
    p-tert-butyltoluene 462.92
    methyl 4-tert-butylbenzoate 852.35
    morpholine 4664.84
    tert-butylamine 3088.78
    n-dodecanol 434.46
    dimethoxymethane 1558.89
    ethylene carbonate 1361.49
    cyrene 795.77
    2-ethoxyethyl acetate 1150.93
    2-ethylhexyl acetate 1343.5
    1,2,4-trichlorobenzene 1577.39
    4-methylpyridine 3375.75
    dibutyl ether 1355.47
    2,6-dimethyl-4-heptanol 640.68
    DEF 2290.09
    dimethyl isosorbide 1403.28
    tetrachloroethylene 2956.51
    eugenol 849.2
    triacetin 1063.62
    span 80 1115.06
    1,4-butanediol 921.24
    1,1-dichloroethane 3929.98
    2-methyl-1-pentanol 2056.2
    methyl formate 1262.58
    2-methyl-1-butanol 2920.79
    n-decane 204.41
    butyronitrile 3035.52
    3,7-dimethyl-1-octanol 1098.52
    1-chlorooctane 800.7
    1-chlorotetradecane 262.82
    n-nonane 234.26
    undecane 138.83
    tert-butylcyclohexane 401.39
    cyclooctane 319.42
    cyclopentanol 3289.59
    tetrahydropyran 4875.97
    tert-amyl methyl ether 2125.81
    2,5,8-trioxanonane 1394.95
    1-hexene 3054.13
    2-isopropoxyethanol 1347.69
    2,2,2-trifluoroethanol 606.76
    methyl butyrate 1651.35

    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