4-Methylheptanoic acid

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  • Identifiers

    CAS number
    3302-03-2

    Molecular formula
    C8H16O2

    SMILES
    CCCC(C)CCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Cheesy 81.06%
    Fatty 80.32%
    Sour 64.22%
    Dairy 57.68%
    Sweaty 53.38%
    Waxy 46.24%
    Milky 44.94%
    Oily 42.09%
    Creamy 41.88%
    Fruity 37.87%

     

    Flavor
    Cheese 56.79%
    Fatty 52.73%
    Oily 39.89%
    Sweat 38.18%
    Sour 38.17%
    Rancid 36.94%
    Cheesy 36.56%
    Waxy 35.27%
    Sweaty 32.48%
    Green 30.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.38 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    234°C

    Flash point

    • 100.17 ˚C est.

  • Synonyms

    • 4-METHYLHEPTANOIC ACID
    • 3302-03-2
    • Heptanoic acid, 4-methyl-
    • C08QLN57SM
    • UNII-C08QLN57SM
    • DTXSID20954632
    • RefChem:99887
    • DTXCID50941095
    • (+-)-4-METHYLHEPTANOIC ACID
    • 4-METHYLHEPTANOICACID
    • (+/-)-4-Methylheptanoic acid
    • d-4-Methylheptanoic acid
    • SCHEMBL301262
    • SCHEMBL8812393
    • LXHFVSWWDNNDPW-UHFFFAOYSA-N
    • MFCD02258689
    • AKOS011549841
    • DB-081497
    • NS00123343
    • A1-03541
    • Q27274998
    • 3302-03-2

  • Applications

    4-Methylheptanoic acid (CAS 3302-03-2) is used as a chemical intermediate in multiple industrial applications, including as a precursor for branched fatty acid esters in fragrance and flavor ester synthesis; as a starting material for ester derivatives in cosmetics and personal care formulations; as a feedstock for specialty lubricants and plasticizers in industrial manufacturing; as a resin, coating, or ink additive via esterification in coatings and adhesives; and as a potential monomer or chain-extender in certain polymer syntheses, with use governed by formulation requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 762.43
    methanol 1367.86
    isopropanol 350.26
    water 8.22
    ethyl acetate 240.74
    n-propanol 490.69
    acetone 538.59
    n-butanol 380.9
    acetonitrile 137.12
    DMF 703.03
    toluene 70.73
    isobutanol 371.61
    1,4-dioxane 275.55
    methyl acetate 191.9
    THF 1005.5
    2-butanone 330.12
    n-pentanol 313.85
    sec-butanol 311.71
    n-hexane 48.8
    ethylene glycol 389.15
    NMP 1099.23
    cyclohexane 21.23
    DMSO 1589.59
    n-butyl acetate 419.88
    n-octanol 158.33
    chloroform 168.37
    n-propyl acetate 240.8
    acetic acid 605.33
    dichloromethane 159.78
    cyclohexanone 614.18
    propylene glycol 453.36
    isopropyl acetate 220.86
    DMAc 531.72
    2-ethoxyethanol 493.65
    isopentanol 422.1
    n-heptane 17.5
    ethyl formate 229.36
    1,2-dichloroethane 213.52
    n-hexanol 495.28
    2-methoxyethanol 904.74
    isobutyl acetate 180.31
    tetrachloromethane 82.4
    n-pentyl acetate 184.09
    transcutol 1540.14
    n-heptanol 184.59
    ethylbenzene 64.91
    MIBK 291.5
    2-propoxyethanol 803.01
    tert-butanol 642.49
    MTBE 287.01
    2-butoxyethanol 374.52
    propionic acid 491.69
    o-xylene 74.34
    formic acid 468.1
    diethyl ether 128.3
    m-xylene 93.21
    p-xylene 80.85
    chlorobenzene 115.7
    dimethyl carbonate 108.56
    n-octane 6.64
    formamide 519.26
    cyclopentanone 1038.11
    2-pentanone 358.31
    anisole 175.22
    cyclopentyl methyl ether 459.78
    gamma-butyrolactone 1028.61
    1-methoxy-2-propanol 665.21
    pyridine 212.07
    3-pentanone 186.32
    furfural 711.2
    n-dodecane 4.37
    diethylene glycol 632.29
    diisopropyl ether 84.66
    tert-amyl alcohol 596.54
    acetylacetone 419.11
    n-hexadecane 5.02
    acetophenone 199.7
    methyl propionate 228.31
    isopentyl acetate 400.42
    trichloroethylene 405.19
    n-nonanol 130.61
    cyclohexanol 346.85
    benzyl alcohol 214.97
    2-ethylhexanol 250.86
    isooctanol 154.3
    dipropyl ether 135.48
    1,2-dichlorobenzene 147.96
    ethyl lactate 164.25
    propylene carbonate 484.66
    n-methylformamide 562.04
    2-pentanol 239.07
    n-pentane 18.27
    1-propoxy-2-propanol 548.75
    1-methoxy-2-propyl acetate 410.33
    2-(2-methoxypropoxy) propanol 344.79
    mesitylene 75.93
    ε-caprolactone 578.25
    p-cymene 60.24
    epichlorohydrin 760.42
    1,1,1-trichloroethane 207.17
    2-aminoethanol 677.31
    morpholine-4-carbaldehyde 716.2
    sulfolane 1714.79
    2,2,4-trimethylpentane 23.79
    2-methyltetrahydrofuran 686.66
    n-hexyl acetate 293.69
    isooctane 21.82
    2-(2-butoxyethoxy)ethanol 545.99
    sec-butyl acetate 174.3
    tert-butyl acetate 363.51
    decalin 26.48
    glycerin 577.1
    diglyme 676.21
    acrylic acid 405.22
    isopropyl myristate 84.97
    n-butyric acid 585.3
    acetyl acetate 149.96
    di(2-ethylhexyl) phthalate 121.97
    ethyl propionate 188.64
    nitromethane 658.13
    1,2-diethoxyethane 240.63
    benzonitrile 185.73
    trioctyl phosphate 99.28
    1-bromopropane 84.95
    gamma-valerolactone 1003.59
    n-decanol 94.98
    triethyl phosphate 96.86
    4-methyl-2-pentanol 200.17
    propionitrile 155.22
    vinylene carbonate 323.7
    1,1,2-trichlorotrifluoroethane 671.69
    DMS 191.03
    cumene 65.43
    2-octanol 115.6
    2-hexanone 303.78
    octyl acetate 121.55
    limonene 98.29
    1,2-dimethoxyethane 514.01
    ethyl orthosilicate 102.1
    tributyl phosphate 124.93
    diacetone alcohol 640.62
    N,N-dimethylaniline 143.71
    acrylonitrile 206.19
    aniline 191.11
    1,3-propanediol 665.21
    bromobenzene 95.49
    dibromomethane 111.47
    1,1,2,2-tetrachloroethane 374.12
    2-methyl-cyclohexyl acetate 194.77
    tetrabutyl urea 154.77
    diisobutyl methanol 131.72
    2-phenylethanol 272.08
    styrene 62.35
    dioctyl adipate 148.32
    dimethyl sulfate 278.03
    ethyl butyrate 209.84
    methyl lactate 241.07
    butyl lactate 254.31
    diethyl carbonate 115.27
    propanediol butyl ether 510.9
    triethyl orthoformate 148.98
    p-tert-butyltoluene 65.42
    methyl 4-tert-butylbenzoate 225.03
    morpholine 451.65
    tert-butylamine 327.2
    n-dodecanol 63.18
    dimethoxymethane 344.88
    ethylene carbonate 271.46
    cyrene 327.91
    2-ethoxyethyl acetate 258.24
    2-ethylhexyl acetate 279.62
    1,2,4-trichlorobenzene 189.0
    4-methylpyridine 246.41
    dibutyl ether 97.21
    2,6-dimethyl-4-heptanol 131.72
    DEF 351.13
    dimethyl isosorbide 528.67
    tetrachloroethylene 303.53
    eugenol 246.23
    triacetin 227.92
    span 80 313.09
    1,4-butanediol 293.58
    1,1-dichloroethane 148.78
    2-methyl-1-pentanol 354.66
    methyl formate 338.93
    2-methyl-1-butanol 385.0
    n-decane 8.07
    butyronitrile 173.93
    3,7-dimethyl-1-octanol 196.55
    1-chlorooctane 53.72
    1-chlorotetradecane 16.88
    n-nonane 8.01
    undecane 5.84
    tert-butylcyclohexane 35.05
    cyclooctane 9.82
    cyclopentanol 562.59
    tetrahydropyran 268.5
    tert-amyl methyl ether 255.09
    2,5,8-trioxanonane 457.17
    1-hexene 120.36
    2-isopropoxyethanol 362.78
    2,2,2-trifluoroethanol 222.0
    methyl butyrate 296.53

    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