2-Hexenoic acid, 2-methyl-

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  • Identifiers

    CAS number
    28897-58-7

    Molecular formula
    C7H12O2

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

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Fruity 91.78%
    Cheesy 58.93%
    Green 57.58%
    Fatty 52.4%
    Sweet 46.66%
    Sour 45.22%
    Caramellic 44.33%
    Dairy 38.8%
    Herbal 37.84%
    Waxy 36.45%

     

    Flavor
    Woody 37.82%
    Herbal 37.73%
    Fruity 36.97%
    Spicy 36.55%
    Sweet 35.01%
    Dry 29.94%
    Green 28.9%
    Caramel 24.19%
    Oily 23.55%
    Fatty 23.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.27 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    222°C

    Flash point

    • 106.42 ˚C est.

  • Synonyms

    • 2-Methyl-2-hexenoic acid
    • 2-Hexenoic acid, 2-methyl-
    • 28897-58-7
    • 2-Methylhex-2-enoic acid
    • (E)-2-methylhex-2-enoic acid
    • (E)-2-methyl-2-hexenoic acid
    • 2-methyl-2E-hexenoic acid
    • 97961-66-5
    • EINECS 249-294-4
    • 2-Hexenoic acid, 2-methyl-, (2E)-
    • MFCD00015855
    • (2E)-2-Methylhex-2-Enoic Acid
    • DTXSID0067422
    • EZM6AC2ZNF
    • 2-Methylhex-2-enoicacid
    • SCHEMBL23310
    • SCHEMBL23311
    • DTXCID2037891
    • trans-2-methyl-hex-2-enoic acid
    • (2E)-2-Methyl-2-hexenoic acid
    • CHEBI:179470
    • (2E)-2-Methyl-2-hexenoic acid #
    • LMFA01020101
    • 2-Hexenoic acid, 2-methyl-, (E)-
    • AKOS022633313
    • 2-Methyl-2-hexenoic acid, AldrichCPR
    • BS-53362
    • CS-0188277
    • M1147

  • Applications

    2-Hexenoic acid, 2-methyl- is a branched, unsaturated carboxylic acid commonly used as a synthesis intermediate in organic chemistry. It acts as a precursor for fragrance and flavor compounds by enabling ester formation or derivatives used in perfumery and taste modulation; it is also employed as a building block for specialty polymers and resins, where it can be converted into esters or incorporated into polyester routes for coatings and adhesives. Additionally, it may serve as a starting material for pharmaceutical and agrochemical intermediates, and could be considered for cosmetic/personal care formulation work, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 507.63
    methanol 381.21
    isopropanol 521.07
    water 2.01
    ethyl acetate 177.48
    n-propanol 381.24
    acetone 292.9
    n-butanol 372.58
    acetonitrile 172.67
    DMF 727.46
    toluene 50.24
    isobutanol 336.0
    1,4-dioxane 400.09
    methyl acetate 194.49
    THF 503.57
    2-butanone 268.69
    n-pentanol 271.89
    sec-butanol 437.21
    n-hexane 23.35
    ethylene glycol 122.83
    NMP 569.04
    cyclohexane 20.71
    DMSO 631.13
    n-butyl acetate 257.72
    n-octanol 182.26
    chloroform 314.69
    n-propyl acetate 123.54
    acetic acid 283.21
    dichloromethane 352.88
    cyclohexanone 340.46
    propylene glycol 206.09
    isopropyl acetate 134.91
    DMAc 455.23
    2-ethoxyethanol 274.51
    isopentanol 353.65
    n-heptane 17.99
    ethyl formate 151.21
    1,2-dichloroethane 223.09
    n-hexanol 340.32
    2-methoxyethanol 427.27
    isobutyl acetate 98.05
    tetrachloromethane 52.84
    n-pentyl acetate 158.74
    transcutol 580.96
    n-heptanol 203.06
    ethylbenzene 54.25
    MIBK 165.79
    2-propoxyethanol 397.54
    tert-butanol 617.62
    MTBE 296.97
    2-butoxyethanol 277.03
    propionic acid 263.11
    o-xylene 72.68
    formic acid 112.73
    diethyl ether 168.59
    m-xylene 73.16
    p-xylene 73.55
    chlorobenzene 104.49
    dimethyl carbonate 58.17
    n-octane 11.82
    formamide 155.19
    cyclopentanone 402.02
    2-pentanone 224.51
    anisole 128.02
    cyclopentyl methyl ether 196.24
    gamma-butyrolactone 469.52
    1-methoxy-2-propanol 402.26
    pyridine 189.68
    3-pentanone 128.96
    furfural 333.72
    n-dodecane 13.05
    diethylene glycol 263.56
    diisopropyl ether 66.28
    tert-amyl alcohol 509.07
    acetylacetone 192.66
    n-hexadecane 14.17
    acetophenone 132.15
    methyl propionate 157.17
    isopentyl acetate 255.64
    trichloroethylene 398.49
    n-nonanol 148.72
    cyclohexanol 256.7
    benzyl alcohol 132.49
    2-ethylhexanol 201.63
    isooctanol 162.85
    dipropyl ether 101.89
    1,2-dichlorobenzene 116.57
    ethyl lactate 86.8
    propylene carbonate 256.69
    n-methylformamide 269.16
    2-pentanol 278.16
    n-pentane 21.28
    1-propoxy-2-propanol 321.45
    1-methoxy-2-propyl acetate 209.67
    2-(2-methoxypropoxy) propanol 222.55
    mesitylene 59.23
    ε-caprolactone 305.0
    p-cymene 62.2
    epichlorohydrin 434.89
    1,1,1-trichloroethane 190.91
    2-aminoethanol 262.75
    morpholine-4-carbaldehyde 418.6
    sulfolane 621.87
    2,2,4-trimethylpentane 25.84
    2-methyltetrahydrofuran 387.93
    n-hexyl acetate 231.84
    isooctane 22.4
    2-(2-butoxyethoxy)ethanol 311.12
    sec-butyl acetate 98.61
    tert-butyl acetate 182.85
    decalin 23.41
    glycerin 212.32
    diglyme 417.97
    acrylic acid 203.08
    isopropyl myristate 86.43
    n-butyric acid 333.95
    acetyl acetate 91.69
    di(2-ethylhexyl) phthalate 101.94
    ethyl propionate 100.45
    nitromethane 315.07
    1,2-diethoxyethane 183.72
    benzonitrile 151.79
    trioctyl phosphate 87.17
    1-bromopropane 148.39
    gamma-valerolactone 487.19
    n-decanol 115.31
    triethyl phosphate 69.52
    4-methyl-2-pentanol 177.14
    propionitrile 161.62
    vinylene carbonate 204.44
    1,1,2-trichlorotrifluoroethane 278.59
    DMS 110.11
    cumene 56.61
    2-octanol 149.33
    2-hexanone 162.6
    octyl acetate 123.5
    limonene 99.03
    1,2-dimethoxyethane 326.66
    ethyl orthosilicate 68.51
    tributyl phosphate 88.95
    diacetone alcohol 287.14
    N,N-dimethylaniline 113.54
    acrylonitrile 198.03
    aniline 115.89
    1,3-propanediol 330.47
    bromobenzene 94.27
    dibromomethane 225.93
    1,1,2,2-tetrachloroethane 325.94
    2-methyl-cyclohexyl acetate 138.79
    tetrabutyl urea 116.02
    diisobutyl methanol 117.33
    2-phenylethanol 181.91
    styrene 55.24
    dioctyl adipate 118.74
    dimethyl sulfate 120.52
    ethyl butyrate 137.67
    methyl lactate 117.39
    butyl lactate 143.75
    diethyl carbonate 82.98
    propanediol butyl ether 280.81
    triethyl orthoformate 94.12
    p-tert-butyltoluene 64.93
    methyl 4-tert-butylbenzoate 185.69
    morpholine 501.18
    tert-butylamine 359.91
    n-dodecanol 90.54
    dimethoxymethane 231.01
    ethylene carbonate 161.73
    cyrene 195.6
    2-ethoxyethyl acetate 180.86
    2-ethylhexyl acetate 179.54
    1,2,4-trichlorobenzene 143.41
    4-methylpyridine 209.38
    dibutyl ether 106.92
    2,6-dimethyl-4-heptanol 117.33
    DEF 269.18
    dimethyl isosorbide 307.55
    tetrachloroethylene 192.57
    eugenol 185.06
    triacetin 151.38
    span 80 226.48
    1,4-butanediol 173.13
    1,1-dichloroethane 244.53
    2-methyl-1-pentanol 275.63
    methyl formate 170.31
    2-methyl-1-butanol 324.63
    n-decane 18.48
    butyronitrile 211.97
    3,7-dimethyl-1-octanol 171.72
    1-chlorooctane 80.57
    1-chlorotetradecane 36.06
    n-nonane 16.91
    undecane 15.4
    tert-butylcyclohexane 29.0
    cyclooctane 9.15
    cyclopentanol 330.94
    tetrahydropyran 318.0
    tert-amyl methyl ether 218.72
    2,5,8-trioxanonane 324.65
    1-hexene 88.42
    2-isopropoxyethanol 212.69
    2,2,2-trifluoroethanol 91.17
    methyl butyrate 154.98

    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