3-Methylhexanoic acid

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  • Identifiers

    CAS number
    3780-58-3

    Molecular formula
    C7H14O2

    SMILES
    CCCC(C)CC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 89.07%
    Cheesy 87.34%
    Sour 67.05%
    Fatty 64.65%
    Sweaty 56.99%
    Dairy 55.51%
    Green 47.1%
    Oily 38.16%
    Waxy 36.26%
    Fermented 33.95%

     

    Flavor
    Cheese 61.91%
    Fruity 58.02%
    Green 55.41%
    Fatty 47.52%
    Sweaty 44.23%
    Sour 41.34%
    Sweat 41.28%
    Rancid 39.74%
    Oily 38.32%
    Cheesy 37.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.05 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    213°C

    Flash point

    • 101.18 ˚C est.

  • Synonyms

    • 3-Methylhexanoic acid
    • 3780-58-3
    • 3-Methylcaproic acid
    • 3-Methylhexylic acid
    • Hexanoic acid, 3-methyl-
    • 3-methyl-hexanoic acid
    • 3-METHYLHEXANOICACID
    • E4GWJ09TGV
    • BRN 1721252
    • AI3-05635
    • NSC-1248
    • NSC-74522
    • DTXSID00863273
    • 2-02-00-00298 (Beilstein Handbook Reference)
    • NSC 1248
    • MFCD00870847
    • NSC 74522
    • 3-methyl hexanoic acid
    • l-3-Methylhexanoic acid
    • UNII-E4GWJ09TGV
    • SCHEMBL276026
    • DTXCID50811921
    • NSC1248
    • CHEBI:165362
    • NSC74522
    • LMFA01020081
    • AKOS008113630
    • NS00123944
    • EN300-61548
    • F72443
    • Z352782810
    • 22263-24-7
    • 809-891-8

  • Applications

    3-Methylhexanoic acid (CAS 3780-58-3) is primarily used as an organic synthesis intermediate, enabling the production of esters that function as fragrance and flavor ingredients in perfumery, cosmetics, and flavor formulations; it also serves as a building block for specialty esters used in personal care products. In industrial manufacturing it acts as a precursor for lubricants and plasticizers for polymers and coatings, and its carboxylic acid group enables salt formation for surfactants and cleaning formulations; the acid can be incorporated into polymer and adhesive formulations as a branched fatty-acid component, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 825.68
    methanol 1218.17
    isopropanol 512.05
    water 8.69
    ethyl acetate 272.89
    n-propanol 511.5
    acetone 486.4
    n-butanol 507.41
    acetonitrile 193.36
    DMF 842.76
    toluene 28.63
    isobutanol 341.83
    1,4-dioxane 720.62
    methyl acetate 191.7
    THF 1401.55
    2-butanone 221.3
    n-pentanol 279.62
    sec-butanol 312.22
    n-hexane 24.37
    ethylene glycol 336.13
    NMP 858.63
    cyclohexane 26.68
    DMSO 1063.28
    n-butyl acetate 329.83
    n-octanol 180.86
    chloroform 198.08
    n-propyl acetate 146.02
    acetic acid 868.22
    dichloromethane 234.43
    cyclohexanone 587.16
    propylene glycol 408.34
    isopropyl acetate 195.33
    DMAc 335.24
    2-ethoxyethanol 370.89
    isopentanol 408.89
    n-heptane 25.48
    ethyl formate 252.18
    1,2-dichloroethane 176.76
    n-hexanol 512.79
    2-methoxyethanol 992.87
    isobutyl acetate 106.49
    tetrachloromethane 38.43
    n-pentyl acetate 159.72
    transcutol 1075.04
    n-heptanol 183.99
    ethylbenzene 27.07
    MIBK 191.74
    2-propoxyethanol 780.42
    tert-butanol 585.54
    MTBE 199.91
    2-butoxyethanol 315.46
    propionic acid 407.59
    o-xylene 34.13
    formic acid 376.07
    diethyl ether 176.32
    m-xylene 44.12
    p-xylene 35.24
    chlorobenzene 80.01
    dimethyl carbonate 88.58
    n-octane 8.52
    formamide 330.51
    cyclopentanone 790.62
    2-pentanone 265.48
    anisole 102.01
    cyclopentyl methyl ether 387.4
    gamma-butyrolactone 993.38
    1-methoxy-2-propanol 738.35
    pyridine 189.19
    3-pentanone 122.28
    furfural 579.94
    n-dodecane 8.38
    diethylene glycol 615.79
    diisopropyl ether 64.94
    tert-amyl alcohol 351.13
    acetylacetone 361.12
    n-hexadecane 9.29
    acetophenone 112.35
    methyl propionate 196.47
    isopentyl acetate 281.41
    trichloroethylene 318.45
    n-nonanol 149.87
    cyclohexanol 378.35
    benzyl alcohol 120.67
    2-ethylhexanol 220.27
    isooctanol 134.21
    dipropyl ether 178.03
    1,2-dichlorobenzene 94.37
    ethyl lactate 117.79
    propylene carbonate 453.01
    n-methylformamide 460.6
    2-pentanol 271.87
    n-pentane 18.08
    1-propoxy-2-propanol 525.08
    1-methoxy-2-propyl acetate 339.74
    2-(2-methoxypropoxy) propanol 285.28
    mesitylene 40.58
    ε-caprolactone 507.07
    p-cymene 49.63
    epichlorohydrin 736.59
    1,1,1-trichloroethane 126.69
    2-aminoethanol 544.81
    morpholine-4-carbaldehyde 736.1
    sulfolane 1182.91
    2,2,4-trimethylpentane 14.3
    2-methyltetrahydrofuran 722.08
    n-hexyl acetate 272.55
    isooctane 15.61
    2-(2-butoxyethoxy)ethanol 449.98
    sec-butyl acetate 96.69
    tert-butyl acetate 246.36
    decalin 16.66
    glycerin 506.96
    diglyme 583.16
    acrylic acid 346.03
    isopropyl myristate 104.82
    n-butyric acid 639.07
    acetyl acetate 179.12
    di(2-ethylhexyl) phthalate 127.81
    ethyl propionate 128.73
    nitromethane 768.11
    1,2-diethoxyethane 245.04
    benzonitrile 145.93
    trioctyl phosphate 112.3
    1-bromopropane 85.86
    gamma-valerolactone 1052.3
    n-decanol 115.02
    triethyl phosphate 86.85
    4-methyl-2-pentanol 170.8
    propionitrile 156.4
    vinylene carbonate 322.86
    1,1,2-trichlorotrifluoroethane 438.67
    DMS 155.63
    cumene 30.98
    2-octanol 113.33
    2-hexanone 158.86
    octyl acetate 146.66
    limonene 90.93
    1,2-dimethoxyethane 522.13
    ethyl orthosilicate 85.6
    tributyl phosphate 123.12
    diacetone alcohol 427.21
    N,N-dimethylaniline 79.38
    acrylonitrile 185.59
    aniline 101.11
    1,3-propanediol 702.06
    bromobenzene 60.63
    dibromomethane 133.43
    1,1,2,2-tetrachloroethane 249.7
    2-methyl-cyclohexyl acetate 165.17
    tetrabutyl urea 154.11
    diisobutyl methanol 125.95
    2-phenylethanol 196.78
    styrene 28.16
    dioctyl adipate 163.82
    dimethyl sulfate 175.52
    ethyl butyrate 179.16
    methyl lactate 205.14
    butyl lactate 194.49
    diethyl carbonate 108.79
    propanediol butyl ether 378.34
    triethyl orthoformate 132.18
    p-tert-butyltoluene 54.14
    methyl 4-tert-butylbenzoate 193.84
    morpholine 913.09
    tert-butylamine 274.54
    n-dodecanol 85.29
    dimethoxymethane 441.75
    ethylene carbonate 290.98
    cyrene 250.07
    2-ethoxyethyl acetate 210.42
    2-ethylhexyl acetate 191.6
    1,2,4-trichlorobenzene 114.09
    4-methylpyridine 181.36
    dibutyl ether 113.37
    2,6-dimethyl-4-heptanol 125.95
    DEF 308.97
    dimethyl isosorbide 504.06
    tetrachloroethylene 173.81
    eugenol 203.83
    triacetin 199.49
    span 80 345.02
    1,4-butanediol 221.63
    1,1-dichloroethane 135.05
    2-methyl-1-pentanol 219.14
    methyl formate 335.9
    2-methyl-1-butanol 304.91
    n-decane 12.78
    butyronitrile 229.18
    3,7-dimethyl-1-octanol 167.03
    1-chlorooctane 63.01
    1-chlorotetradecane 26.3
    n-nonane 12.12
    undecane 10.08
    tert-butylcyclohexane 18.9
    cyclooctane 9.45
    cyclopentanol 536.17
    tetrahydropyran 527.39
    tert-amyl methyl ether 152.22
    2,5,8-trioxanonane 438.22
    1-hexene 72.74
    2-isopropoxyethanol 239.88
    2,2,2-trifluoroethanol 214.7
    methyl butyrate 187.39

    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