2-Butenoic acid, heptyl ester

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  • Identifiers

    CAS number
    16930-99-7

    Molecular formula
    C11H20O2

    SMILES
    CCCCCCCOC(=O)C=CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.68%
    Green 74.12%
    Herbal 57.17%
    Waxy 55.92%
    Floral 54.57%
    Fresh 54.52%
    Sweet 49.39%
    Apple 46.85%
    Mushroom 45.92%
    Tropical 45.83%

     

    Flavor
    Green 55.17%
    Fruity 50.98%
    Fatty 33.7%
    Waxy 32.83%
    Tropical 28.62%
    Oily 26.99%
    Apple 25.98%
    Herbal 25.98%
    Vegetable 25.3%
    Mushroom 24.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.92 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 94.24 ˚C est.

  • Synonyms

    • 2-Butenoic acid, heptyl ester
    • Heptyl 2-butenoate
    • EINECS 240-999-2
    • DTXSID8066135
    • RefChem:86001
    • DTXCID3035422
    • 240-999-2
    • Heptyl crotonate
    • heptyl but-2-enoate
    • HEPTYL-CROTONATE
    • 16930-99-7
    • 83783-78-2
    • SCHEMBL1337696
    • SCHEMBL27816095
    • DOBPEHKISOHXTE-UHFFFAOYSA-N
    • NS00025554
    • 16930-99-7

  • Applications

    2-Butenoic acid, heptyl ester (CAS 16930-99-7) is used as a chemical intermediate and formulation aid across multiple industries: as a plasticizer for polymers and coatings, improving flexibility of film-forming systems such as PVC; as a processing aid and precursor in coatings, inks, and adhesives; as an intermediate for preparing crotonate derivatives in organic synthesis; in cosmetics and personal care it can be used as a solvent or emollient; it may be employed as a fragrance ingredient in perfumery; and in cleaning formulations it can serve as a solvent or additive depending on the formulation. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6903.83
    methanol 7130.5
    isopropanol 5960.12
    water 0.08
    ethyl acetate 6332.44
    n-propanol 5549.72
    acetone 11915.0
    n-butanol 4999.16
    acetonitrile 6350.78
    DMF 7536.63
    toluene 2316.69
    isobutanol 4264.8
    1,4-dioxane 5240.91
    methyl acetate 4452.3
    THF 8629.52
    2-butanone 7503.58
    n-pentanol 3456.05
    sec-butanol 5293.8
    n-hexane 1728.95
    ethylene glycol 379.93
    NMP 5132.85
    cyclohexane 1935.66
    DMSO 8630.42
    n-butyl acetate 4713.43
    n-octanol 1153.29
    chloroform 9156.69
    n-propyl acetate 3891.18
    acetic acid 3685.85
    dichloromethane 10039.43
    cyclohexanone 9474.53
    propylene glycol 843.4
    isopropyl acetate 3263.37
    DMAc 3464.79
    2-ethoxyethanol 2508.2
    isopentanol 4038.14
    n-heptane 462.43
    ethyl formate 2723.52
    1,2-dichloroethane 8094.87
    n-hexanol 3162.29
    2-methoxyethanol 4420.74
    isobutyl acetate 1828.77
    tetrachloromethane 1346.37
    n-pentyl acetate 2220.29
    transcutol 7889.36
    n-heptanol 1003.12
    ethylbenzene 1229.76
    MIBK 2742.03
    2-propoxyethanol 3213.68
    tert-butanol 5686.86
    MTBE 5979.29
    2-butoxyethanol 1537.27
    propionic acid 3075.21
    o-xylene 1128.93
    formic acid 566.34
    diethyl ether 7046.2
    m-xylene 1340.31
    p-xylene 1463.29
    chlorobenzene 3077.52
    dimethyl carbonate 860.88
    n-octane 169.23
    formamide 1094.6
    cyclopentanone 8004.83
    2-pentanone 6831.72
    anisole 1837.57
    cyclopentyl methyl ether 5264.59
    gamma-butyrolactone 6711.94
    1-methoxy-2-propanol 3503.07
    pyridine 6085.88
    3-pentanone 3957.74
    furfural 3955.28
    n-dodecane 99.44
    diethylene glycol 1507.28
    diisopropyl ether 1602.27
    tert-amyl alcohol 4846.81
    acetylacetone 4210.53
    n-hexadecane 121.32
    acetophenone 1697.48
    methyl propionate 3799.66
    isopentyl acetate 3397.41
    trichloroethylene 11230.31
    n-nonanol 935.97
    cyclohexanol 4755.09
    benzyl alcohol 1465.72
    2-ethylhexanol 1803.51
    isooctanol 862.86
    dipropyl ether 2504.09
    1,2-dichlorobenzene 2420.02
    ethyl lactate 892.45
    propylene carbonate 3137.31
    n-methylformamide 3331.7
    2-pentanol 3933.02
    n-pentane 1035.5
    1-propoxy-2-propanol 2710.99
    1-methoxy-2-propyl acetate 2531.35
    2-(2-methoxypropoxy) propanol 1323.68
    mesitylene 824.16
    ε-caprolactone 5684.96
    p-cymene 601.51
    epichlorohydrin 7490.57
    1,1,1-trichloroethane 6396.64
    2-aminoethanol 1358.85
    morpholine-4-carbaldehyde 3466.26
    sulfolane 7193.78
    2,2,4-trimethylpentane 317.41
    2-methyltetrahydrofuran 8538.63
    n-hexyl acetate 2715.87
    isooctane 262.26
    2-(2-butoxyethoxy)ethanol 2011.82
    sec-butyl acetate 2208.1
    tert-butyl acetate 2865.21
    decalin 540.87
    glycerin 789.59
    diglyme 3455.35
    acrylic acid 2011.08
    isopropyl myristate 840.79
    n-butyric acid 5604.14
    acetyl acetate 2196.95
    di(2-ethylhexyl) phthalate 625.6
    ethyl propionate 2862.58
    nitromethane 6135.41
    1,2-diethoxyethane 3637.52
    benzonitrile 2585.44
    trioctyl phosphate 496.73
    1-bromopropane 6396.33
    gamma-valerolactone 6756.56
    n-decanol 628.02
    triethyl phosphate 675.57
    4-methyl-2-pentanol 1540.77
    propionitrile 4544.99
    vinylene carbonate 2484.54
    1,1,2-trichlorotrifluoroethane 3773.35
    DMS 1470.59
    cumene 671.66
    2-octanol 861.16
    2-hexanone 4262.91
    octyl acetate 1077.34
    limonene 1164.01
    1,2-dimethoxyethane 4837.79
    ethyl orthosilicate 695.14
    tributyl phosphate 705.45
    diacetone alcohol 2515.75
    N,N-dimethylaniline 1098.91
    acrylonitrile 4650.68
    aniline 2607.06
    1,3-propanediol 2128.33
    bromobenzene 3584.8
    dibromomethane 7967.35
    1,1,2,2-tetrachloroethane 8870.31
    2-methyl-cyclohexyl acetate 1425.1
    tetrabutyl urea 922.55
    diisobutyl methanol 862.53
    2-phenylethanol 1436.1
    styrene 1806.99
    dioctyl adipate 1102.14
    dimethyl sulfate 1317.86
    ethyl butyrate 2384.85
    methyl lactate 1082.77
    butyl lactate 1339.72
    diethyl carbonate 1231.68
    propanediol butyl ether 1530.03
    triethyl orthoformate 1225.14
    p-tert-butyltoluene 556.82
    methyl 4-tert-butylbenzoate 1083.47
    morpholine 8301.11
    tert-butylamine 4025.29
    n-dodecanol 456.05
    dimethoxymethane 3471.08
    ethylene carbonate 2173.66
    cyrene 1022.73
    2-ethoxyethyl acetate 2232.58
    2-ethylhexyl acetate 2507.77
    1,2,4-trichlorobenzene 2649.14
    4-methylpyridine 6097.31
    dibutyl ether 2377.67
    2,6-dimethyl-4-heptanol 862.53
    DEF 5658.14
    dimethyl isosorbide 2108.94
    tetrachloroethylene 5070.84
    eugenol 1100.02
    triacetin 1630.63
    span 80 1403.42
    1,4-butanediol 860.5
    1,1-dichloroethane 8522.61
    2-methyl-1-pentanol 2785.72
    methyl formate 1917.76
    2-methyl-1-butanol 3822.16
    n-decane 198.9
    butyronitrile 6024.65
    3,7-dimethyl-1-octanol 1195.84
    1-chlorooctane 1008.1
    1-chlorotetradecane 316.61
    n-nonane 227.05
    undecane 136.32
    tert-butylcyclohexane 476.17
    cyclooctane 422.84
    cyclopentanol 4432.85
    tetrahydropyran 10313.16
    tert-amyl methyl ether 3609.0
    2,5,8-trioxanonane 2094.02
    1-hexene 4805.97
    2-isopropoxyethanol 1920.83
    2,2,2-trifluoroethanol 664.82
    methyl butyrate 4417.09

    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