3-Methylhex-2-enoic acid

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  • Identifiers

    CAS number
    35205-70-0

    Molecular formula
    C7H12O2

    SMILES
    CCCC(=CC(=O)O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 76.34%
    Herbal 69.82%
    Green 68.89%
    Sweet 55.98%
    Spicy 49.22%
    Woody 47.78%
    Fatty 43.43%
    Floral 40.34%
    Cheesy 38.92%
    Sour 38.49%

     

    Flavor
    Green 69.82%
    Woody 35.29%
    Fruity 32.75%
    Dry 32.59%
    Phenolic 30.53%
    Fatty 30.1%
    Sharp 29.63%
    Acidic 29.03%
    Sweet 28.07%
    Herbal 27.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.39 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    212°C

    Flash point

    • 112.02 ˚C est.

  • Synonyms

    • 3-methylhex-2-enoic acid
    • cis-3-methyl-2-hexenoic acid
    • 35205-70-0
    • 2-Hexenoic acid, 3-methyl-
    • 2-Hexenoic acid, 3-methyl-, (2E)-
    • 18951-40-1
    • AKOS016904621
    • 848-137-2

  • Applications

    3-Methylhex-2-enoic acid (CAS 35205-70-0) is primarily used as an organic synthesis intermediate, enabling the preparation of esters and amide derivatives and serving as a building block for more complex functional compounds in pharmaceutical, agrochemical, or other synthetic applications. It also provides a utility as a building block for specialty polymers and copolymers used in coatings, paints, and inks. In fragrance and flavor contexts, it may function as an intermediate for odorant-related compounds at low concentrations. Additionally, it can participate in the synthesis of precursor materials for other industrial applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 561.71
    methanol 768.89
    isopropanol 313.1
    water 5.12
    ethyl acetate 209.44
    n-propanol 359.68
    acetone 370.53
    n-butanol 358.52
    acetonitrile 153.62
    DMF 950.09
    toluene 23.13
    isobutanol 217.81
    1,4-dioxane 504.62
    methyl acetate 165.51
    THF 1105.51
    2-butanone 178.88
    n-pentanol 194.49
    sec-butanol 217.4
    n-hexane 13.62
    ethylene glycol 229.05
    NMP 754.41
    cyclohexane 12.61
    DMSO 843.48
    n-butyl acetate 200.77
    n-octanol 119.65
    chloroform 116.82
    n-propyl acetate 96.71
    acetic acid 505.71
    dichloromethane 159.35
    cyclohexanone 386.33
    propylene glycol 282.53
    isopropyl acetate 131.79
    DMAc 307.38
    2-ethoxyethanol 263.37
    isopentanol 251.16
    n-heptane 15.38
    ethyl formate 188.73
    1,2-dichloroethane 127.38
    n-hexanol 360.46
    2-methoxyethanol 740.57
    isobutyl acetate 66.82
    tetrachloromethane 22.73
    n-pentyl acetate 99.42
    transcutol 674.98
    n-heptanol 128.1
    ethylbenzene 20.42
    MIBK 141.02
    2-propoxyethanol 556.4
    tert-butanol 371.28
    MTBE 126.78
    2-butoxyethanol 219.73
    propionic acid 276.76
    o-xylene 26.71
    formic acid 244.79
    diethyl ether 130.22
    m-xylene 36.34
    p-xylene 24.82
    chlorobenzene 55.38
    dimethyl carbonate 89.13
    n-octane 5.28
    formamide 242.24
    cyclopentanone 586.15
    2-pentanone 225.18
    anisole 78.11
    cyclopentyl methyl ether 283.64
    gamma-butyrolactone 735.49
    1-methoxy-2-propanol 566.72
    pyridine 138.8
    3-pentanone 100.86
    furfural 397.19
    n-dodecane 5.61
    diethylene glycol 453.54
    diisopropyl ether 40.79
    tert-amyl alcohol 236.85
    acetylacetone 271.24
    n-hexadecane 6.19
    acetophenone 83.06
    methyl propionate 181.26
    isopentyl acetate 164.43
    trichloroethylene 221.67
    n-nonanol 99.49
    cyclohexanol 229.51
    benzyl alcohol 90.51
    2-ethylhexanol 145.31
    isooctanol 91.62
    dipropyl ether 113.09
    1,2-dichlorobenzene 62.76
    ethyl lactate 89.33
    propylene carbonate 333.21
    n-methylformamide 421.76
    2-pentanol 196.62
    n-pentane 11.04
    1-propoxy-2-propanol 361.33
    1-methoxy-2-propyl acetate 242.84
    2-(2-methoxypropoxy) propanol 202.06
    mesitylene 29.56
    ε-caprolactone 341.58
    p-cymene 34.73
    epichlorohydrin 590.85
    1,1,1-trichloroethane 86.06
    2-aminoethanol 365.36
    morpholine-4-carbaldehyde 563.19
    sulfolane 851.86
    2,2,4-trimethylpentane 9.06
    2-methyltetrahydrofuran 499.35
    n-hexyl acetate 172.07
    isooctane 9.56
    2-(2-butoxyethoxy)ethanol 315.85
    sec-butyl acetate 61.32
    tert-butyl acetate 166.15
    decalin 9.62
    glycerin 360.02
    diglyme 407.22
    acrylic acid 235.16
    isopropyl myristate 67.9
    n-butyric acid 395.32
    acetyl acetate 127.28
    di(2-ethylhexyl) phthalate 86.76
    ethyl propionate 96.51
    nitromethane 544.49
    1,2-diethoxyethane 158.68
    benzonitrile 99.68
    trioctyl phosphate 76.7
    1-bromopropane 60.89
    gamma-valerolactone 743.04
    n-decanol 78.51
    triethyl phosphate 60.56
    4-methyl-2-pentanol 116.51
    propionitrile 123.9
    vinylene carbonate 230.84
    1,1,2-trichlorotrifluoroethane 303.34
    DMS 116.18
    cumene 22.63
    2-octanol 79.19
    2-hexanone 108.48
    octyl acetate 98.96
    limonene 59.57
    1,2-dimethoxyethane 383.6
    ethyl orthosilicate 58.57
    tributyl phosphate 84.94
    diacetone alcohol 299.17
    N,N-dimethylaniline 61.34
    acrylonitrile 156.03
    aniline 75.03
    1,3-propanediol 473.17
    bromobenzene 42.74
    dibromomethane 86.99
    1,1,2,2-tetrachloroethane 163.48
    2-methyl-cyclohexyl acetate 109.3
    tetrabutyl urea 109.6
    diisobutyl methanol 83.43
    2-phenylethanol 140.98
    styrene 20.46
    dioctyl adipate 110.65
    dimethyl sulfate 168.82
    ethyl butyrate 116.6
    methyl lactate 166.15
    butyl lactate 123.83
    diethyl carbonate 77.16
    propanediol butyl ether 261.31
    triethyl orthoformate 87.77
    p-tert-butyltoluene 37.99
    methyl 4-tert-butylbenzoate 140.27
    morpholine 653.71
    tert-butylamine 169.49
    n-dodecanol 59.92
    dimethoxymethane 439.85
    ethylene carbonate 202.19
    cyrene 187.68
    2-ethoxyethyl acetate 144.84
    2-ethylhexyl acetate 113.11
    1,2,4-trichlorobenzene 78.17
    4-methylpyridine 146.52
    dibutyl ether 73.04
    2,6-dimethyl-4-heptanol 83.43
    DEF 257.73
    dimethyl isosorbide 379.2
    tetrachloroethylene 105.15
    eugenol 147.86
    triacetin 131.39
    span 80 225.17
    1,4-butanediol 148.34
    1,1-dichloroethane 92.91
    2-methyl-1-pentanol 146.46
    methyl formate 309.83
    2-methyl-1-butanol 202.2
    n-decane 8.45
    butyronitrile 175.12
    3,7-dimethyl-1-octanol 109.42
    1-chlorooctane 42.34
    1-chlorotetradecane 18.31
    n-nonane 8.04
    undecane 6.7
    tert-butylcyclohexane 11.46
    cyclooctane 5.14
    cyclopentanol 346.88
    tetrahydropyran 353.76
    tert-amyl methyl ether 105.63
    2,5,8-trioxanonane 314.42
    1-hexene 47.16
    2-isopropoxyethanol 164.34
    2,2,2-trifluoroethanol 135.98
    methyl butyrate 134.42

    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