5-Methylhexanoic acid

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  • Identifiers

    CAS number
    628-46-6

    Molecular formula
    C7H14O2

    SMILES
    CC(C)CCCC(=O)O

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Cheesy 88.23%
    Sour 75.31%
    Fatty 70.21%
    Fruity 67.36%
    Sweaty 58.58%
    Dairy 53.47%
    Oily 40.45%
    Pungent 36.84%
    Creamy 35.82%
    Milky 35.11%

     

    Flavor
    Cheese 66.61%
    Fatty 48.65%
    Fruity 48.41%
    Sour 47.06%
    Sweat 45.52%
    Rancid 45.08%
    Sweaty 42.87%
    Cheesy 40.51%
    Oily 39.36%
    Animal 32.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.02 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    218°C

    Melting point expt.

    • < -25 °C

    Flash point

    • 97.81 ˚C est.

    Solubility expt.

    • soluble in water; miscible with fat

  • Synonyms

    • 5-METHYLHEXANOIC ACID
    • 628-46-6
    • Isoheptanoic acid
    • Isoenanthic acid
    • 5-Methylcaproic acid
    • Isoamylacetic acid
    • Hexanoic acid, 5-methyl-
    • 5-Methyl hexanoic acid
    • 5-methyl-hexanoic acid
    • Isovenanthic acid
    • 5-Methylhexylic acid
    • 1330-19-4
    • 5-METHYLHEXANOICACID
    • FEMA No. 3572
    • UNII-N1AK4X34C2
    • MFCD00036494
    • BRN 1744722
    • N1AK4X34C2
    • DTXSID8044252
    • NSC-1075
    • EINECS 215-534-1
    • DTXCID6024252
    • FEMA 3572
    • 4-02-00-00970 (Beilstein Handbook Reference)
    • NSC 1075
    • 5-METHYLHEXANOIC ACID [FHFI]
    • CAPROIC ACID, .DELTA.-METHYL-
    • 5-methyl-hexanoate
    • 5-methyl-caproic acid
    • SCHEMBL125280
    • Isoheptanoic acid (8CI,9CI)
    • CHEMBL3182412
    • NSC1075
    • CHEBI:179997
    • 5-Methylhexanoic acid, AldrichCPR
    • CAPROIC ACID, DELTA-METHYL-
    • Tox21_302396
    • LMFA01020083
    • AKOS009157409
    • NCGC00255754-01
    • CAS-628-46-6
    • LS-13345
    • SY048879
    • CS-0096310
    • M1142
    • NS00022574
    • D91448
    • EN300-223522
    • Q27284388
    • Z426022098
    • 215-534-1
    • 613-089-1

  • Applications

    5-Methylhexanoic acid (CAS 628-46-6) is a branched medium-chain carboxylic acid used primarily as an industrial intermediate. In practice, it is used to prepare esters that serve as fragrance and flavor ingredients for the fragrance and food industries; it acts as a precursor for branched esters used as plasticizers or lubricants in polymers and coatings; it serves as a building block for specialty polymers and resins via esterification; and it is considered an intermediate in the synthesis of pharmaceutical and agrochemical compounds where carboxyl functionality is required.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 285.9
    methanol 322.55
    isopropanol 173.72
    water 5.56
    ethyl acetate 93.79
    n-propanol 170.21
    acetone 162.28
    n-butanol 187.01
    acetonitrile 53.55
    DMF 270.59
    toluene 9.55
    isobutanol 125.01
    1,4-dioxane 241.57
    methyl acetate 67.86
    THF 540.56
    2-butanone 81.05
    n-pentanol 108.94
    sec-butanol 113.1
    n-hexane 10.2
    ethylene glycol 117.24
    NMP 411.93
    cyclohexane 9.17
    DMSO 360.99
    n-butyl acetate 142.61
    n-octanol 92.72
    chloroform 72.91
    n-propyl acetate 68.28
    acetic acid 349.26
    dichloromethane 78.75
    cyclohexanone 228.95
    propylene glycol 165.74
    isopropyl acetate 80.14
    DMAc 171.49
    2-ethoxyethanol 166.74
    isopentanol 170.01
    n-heptane 11.45
    ethyl formate 88.99
    1,2-dichloroethane 57.86
    n-hexanol 190.26
    2-methoxyethanol 359.51
    isobutyl acetate 55.79
    tetrachloromethane 16.03
    n-pentyl acetate 82.12
    transcutol 582.52
    n-heptanol 93.68
    ethylbenzene 13.63
    MIBK 82.83
    2-propoxyethanol 305.21
    tert-butanol 234.85
    MTBE 77.75
    2-butoxyethanol 172.06
    propionic acid 174.38
    o-xylene 16.12
    formic acid 138.26
    diethyl ether 53.0
    m-xylene 18.82
    p-xylene 18.4
    chlorobenzene 26.78
    dimethyl carbonate 36.58
    n-octane 4.47
    formamide 128.87
    cyclopentanone 329.68
    2-pentanone 96.79
    anisole 49.69
    cyclopentyl methyl ether 142.08
    gamma-butyrolactone 384.87
    1-methoxy-2-propanol 289.58
    pyridine 69.54
    3-pentanone 48.27
    furfural 269.25
    n-dodecane 4.6
    diethylene glycol 249.01
    diisopropyl ether 27.01
    tert-amyl alcohol 154.93
    acetylacetone 149.11
    n-hexadecane 4.99
    acetophenone 63.05
    methyl propionate 73.67
    isopentyl acetate 140.51
    trichloroethylene 115.85
    n-nonanol 79.43
    cyclohexanol 142.1
    benzyl alcohol 60.28
    2-ethylhexanol 104.33
    isooctanol 71.31
    dipropyl ether 70.19
    1,2-dichlorobenzene 39.82
    ethyl lactate 64.46
    propylene carbonate 217.69
    n-methylformamide 142.7
    2-pentanol 100.47
    n-pentane 6.76
    1-propoxy-2-propanol 233.65
    1-methoxy-2-propyl acetate 165.62
    2-(2-methoxypropoxy) propanol 182.64
    mesitylene 18.72
    ε-caprolactone 233.33
    p-cymene 26.8
    epichlorohydrin 257.73
    1,1,1-trichloroethane 45.94
    2-aminoethanol 212.21
    morpholine-4-carbaldehyde 351.87
    sulfolane 536.39
    2,2,4-trimethylpentane 7.84
    2-methyltetrahydrofuran 276.38
    n-hexyl acetate 138.7
    isooctane 7.34
    2-(2-butoxyethoxy)ethanol 260.95
    sec-butyl acetate 51.35
    tert-butyl acetate 115.09
    decalin 8.9
    glycerin 235.46
    diglyme 316.67
    acrylic acid 148.63
    isopropyl myristate 58.79
    n-butyric acid 269.38
    acetyl acetate 74.68
    di(2-ethylhexyl) phthalate 79.67
    ethyl propionate 60.62
    nitromethane 281.81
    1,2-diethoxyethane 117.34
    benzonitrile 61.26
    trioctyl phosphate 67.68
    1-bromopropane 26.62
    gamma-valerolactone 446.9
    n-decanol 61.81
    triethyl phosphate 53.42
    4-methyl-2-pentanol 79.32
    propionitrile 46.44
    vinylene carbonate 152.79
    1,1,2-trichlorotrifluoroethane 214.55
    DMS 81.9
    cumene 16.91
    2-octanol 56.33
    2-hexanone 74.79
    octyl acetate 81.68
    limonene 44.97
    1,2-dimethoxyethane 207.61
    ethyl orthosilicate 51.46
    tributyl phosphate 75.45
    diacetone alcohol 217.71
    N,N-dimethylaniline 45.09
    acrylonitrile 60.98
    aniline 41.08
    1,3-propanediol 279.95
    bromobenzene 20.48
    dibromomethane 44.93
    1,1,2,2-tetrachloroethane 100.14
    2-methyl-cyclohexyl acetate 102.55
    tetrabutyl urea 91.05
    diisobutyl methanol 67.12
    2-phenylethanol 94.74
    styrene 12.62
    dioctyl adipate 104.42
    dimethyl sulfate 77.78
    ethyl butyrate 88.62
    methyl lactate 96.37
    butyl lactate 107.55
    diethyl carbonate 58.73
    propanediol butyl ether 213.15
    triethyl orthoformate 71.32
    p-tert-butyltoluene 30.22
    methyl 4-tert-butylbenzoate 125.29
    morpholine 310.94
    tert-butylamine 120.76
    n-dodecanol 46.92
    dimethoxymethane 132.47
    ethylene carbonate 129.32
    cyrene 162.37
    2-ethoxyethyl acetate 111.86
    2-ethylhexyl acetate 99.65
    1,2,4-trichlorobenzene 54.99
    4-methylpyridine 69.02
    dibutyl ether 55.78
    2,6-dimethyl-4-heptanol 67.12
    DEF 122.29
    dimethyl isosorbide 300.09
    tetrachloroethylene 69.0
    eugenol 123.61
    triacetin 128.56
    span 80 216.22
    1,4-butanediol 103.95
    1,1-dichloroethane 42.63
    2-methyl-1-pentanol 100.41
    methyl formate 100.84
    2-methyl-1-butanol 129.91
    n-decane 6.27
    butyronitrile 74.45
    3,7-dimethyl-1-octanol 90.94
    1-chlorooctane 28.87
    1-chlorotetradecane 14.01
    n-nonane 5.69
    undecane 5.26
    tert-butylcyclohexane 10.98
    cyclooctane 4.08
    cyclopentanol 216.71
    tetrahydropyran 169.96
    tert-amyl methyl ether 67.73
    2,5,8-trioxanonane 264.91
    1-hexene 28.48
    2-isopropoxyethanol 119.75
    2,2,2-trifluoroethanol 101.67
    methyl butyrate 85.74

    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