4-Heptenoic acid

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  • Identifiers

    CAS number
    41653-95-6

    Molecular formula
    C7H12O2

    SMILES
    CC/C=C\CCC(=O)O

  • Odor profile

    Green 90.49%
    Fruity 89.06%
    Fatty 76.52%
    Waxy 65.89%
    Dairy 58.29%
    Cheesy 57.37%
    Melon 47.75%
    Oily 41.43%
    Vegetable 37.26%
    Sweaty 35.49%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.37 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    226°C

    Flash point est.
    101.0 ˚C

  • Synonyms

    • (Z)-Hept-4-enoic acid
    • 41653-95-6
    • 4-heptenoic acid
    • 4Z-heptenoic acid
    • (4Z)-4-heptenoic acid
    • EINECS 255-476-4
    • 4-Heptenoic acid, (Z)-
    • C7:1n-3
    • (Z)-4-Heptenoic acid
    • cis-4-heptenoic acid
    • hex-3-ene-1-carboxylic acid
    • SCHEMBL113369
    • CHEBI:179463
    • KFXPOIKSDYRVKS-ARJAWSKDSA-N
    • (4Z)-HEPT-4-ENOIC ACID
    • DTXSID701314841
    • LMFA01030452
    • NS00088632

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 588.53
    methanol 907.72
    isopropanol 295.01
    water 10.32
    ethyl acetate 158.6
    n-propanol 370.58
    acetone 528.09
    n-butanol 296.14
    acetonitrile 111.1
    DMF 1420.2
    toluene 38.46
    isobutanol 259.27
    1,4-dioxane 207.95
    methyl acetate 144.73
    THF 750.9
    2-butanone 269.44
    n-pentanol 230.05
    sec-butanol 248.39
    n-hexane 39.88
    ethylene glycol 306.68
    NMP 1378.48
    cyclohexane 13.91
    DMSO 2215.57
    n-butyl acetate 230.72
    n-octanol 116.1
    chloroform 94.58
    n-propyl acetate 164.84
    acetic acid 518.8
    dichloromethane 107.28
    cyclohexanone 433.09
    propylene glycol 342.89
    isopropyl acetate 132.74
    DMAc 759.19
    2-ethoxyethanol 371.66
    isopentanol 293.83
    n-heptane 13.73
    ethyl formate 143.6
    1,2-dichloroethane 145.17
    n-hexanol 238.11
    2-methoxyethanol 657.49
    isobutyl acetate 104.83
    tetrachloromethane 40.27
    n-pentyl acetate 131.58
    transcutol 1527.32
    n-heptanol 102.64
    ethylbenzene 43.06
    MIBK 196.24
    2-propoxyethanol 399.2
    tert-butanol 464.67
    MTBE 216.79
    2-butoxyethanol 221.18
    propionic acid 370.39
    o-xylene 54.61
    formic acid 360.5
    diethyl ether 104.95
    m-xylene 57.32
    p-xylene 52.99
    chlorobenzene 72.54
    dimethyl carbonate 119.95
    n-octane 5.03
    formamide 459.18
    cyclopentanone 824.16
    2-pentanone 289.53
    anisole 136.53
    cyclopentyl methyl ether 334.32
    gamma-butyrolactone 801.77
    1-methoxy-2-propanol 510.8
    pyridine 159.77
    3-pentanone 163.61
    furfural 527.03
    n-dodecane 3.78
    diethylene glycol 375.35
    diisopropyl ether 60.5
    tert-amyl alcohol 405.97
    acetylacetone 338.66
    n-hexadecane 4.26
    acetophenone 166.75
    methyl propionate 200.89
    isopentyl acetate 219.1
    trichloroethylene 263.54
    n-nonanol 92.18
    cyclohexanol 237.06
    benzyl alcohol 150.36
    2-ethylhexanol 135.8
    isooctanol 87.35
    dipropyl ether 98.29
    1,2-dichlorobenzene 98.02
    ethyl lactate 121.92
    propylene carbonate 351.24
    n-methylformamide 577.73
    2-pentanol 191.25
    n-pentane 16.57
    1-propoxy-2-propanol 300.2
    1-methoxy-2-propyl acetate 247.95
    2-(2-methoxypropoxy) propanol 277.42
    mesitylene 48.02
    ε-caprolactone 383.25
    p-cymene 40.52
    epichlorohydrin 504.16
    1,1,1-trichloroethane 120.61
    2-aminoethanol 495.51
    morpholine-4-carbaldehyde 655.2
    sulfolane 1495.86
    2,2,4-trimethylpentane 19.77
    2-methyltetrahydrofuran 483.0
    n-hexyl acetate 219.44
    isooctane 15.5
    2-(2-butoxyethoxy)ethanol 394.14
    sec-butyl acetate 107.79
    tert-butyl acetate 213.69
    decalin 19.57
    glycerin 451.44
    diglyme 532.75
    acrylic acid 354.07
    isopropyl myristate 67.08
    n-butyric acid 377.8
    acetyl acetate 104.62
    di(2-ethylhexyl) phthalate 95.74
    ethyl propionate 132.96
    nitromethane 609.04
    1,2-diethoxyethane 212.77
    benzonitrile 119.27
    trioctyl phosphate 69.91
    1-bromopropane 59.09
    gamma-valerolactone 721.59
    n-decanol 65.35
    triethyl phosphate 80.29
    4-methyl-2-pentanol 133.98
    propionitrile 117.59
    vinylene carbonate 232.65
    1,1,2-trichlorotrifluoroethane 496.36
    DMS 166.91
    cumene 44.69
    2-octanol 69.96
    2-hexanone 231.86
    octyl acetate 95.43
    limonene 67.4
    1,2-dimethoxyethane 409.64
    ethyl orthosilicate 76.49
    tributyl phosphate 99.54
    diacetone alcohol 414.71
    N,N-dimethylaniline 129.32
    acrylonitrile 158.24
    aniline 131.61
    1,3-propanediol 438.36
    bromobenzene 59.81
    dibromomethane 75.78
    1,1,2,2-tetrachloroethane 260.65
    2-methyl-cyclohexyl acetate 137.72
    tetrabutyl urea 132.29
    diisobutyl methanol 78.47
    2-phenylethanol 150.68
    styrene 45.0
    dioctyl adipate 128.32
    dimethyl sulfate 359.85
    ethyl butyrate 129.82
    methyl lactate 217.74
    butyl lactate 178.7
    diethyl carbonate 85.46
    propanediol butyl ether 368.56
    triethyl orthoformate 99.88
    p-tert-butyltoluene 42.31
    methyl 4-tert-butylbenzoate 175.47
    morpholine 370.53
    tert-butylamine 259.97
    n-dodecanol 45.62
    dimethoxymethane 366.73
    ethylene carbonate 184.82
    cyrene 265.48
    2-ethoxyethyl acetate 202.82
    2-ethylhexyl acetate 161.25
    1,2,4-trichlorobenzene 131.54
    4-methylpyridine 188.2
    dibutyl ether 91.31
    2,6-dimethyl-4-heptanol 78.47
    DEF 366.42
    dimethyl isosorbide 395.66
    tetrachloroethylene 189.25
    eugenol 182.17
    triacetin 204.93
    span 80 237.22
    1,4-butanediol 202.46
    1,1-dichloroethane 93.17
    2-methyl-1-pentanol 237.55
    methyl formate 307.34
    2-methyl-1-butanol 280.95
    n-decane 6.87
    butyronitrile 131.36
    3,7-dimethyl-1-octanol 124.47
    1-chlorooctane 40.51
    1-chlorotetradecane 13.83
    n-nonane 6.98
    undecane 4.93
    tert-butylcyclohexane 24.47
    cyclooctane 7.08
    cyclopentanol 379.38
    tetrahydropyran 195.34
    tert-amyl methyl ether 194.43
    2,5,8-trioxanonane 377.92
    1-hexene 97.06
    2-isopropoxyethanol 257.19
    2,2,2-trifluoroethanol 178.19
    methyl butyrate 204.51

    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
Spearmint, scotch (Japan) Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.07%