5-Methyl-heptanoic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1070-68-4

    Molecular formula
    C8H16O2

    SMILES
    CCC(C)CCCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 83.05%
    Cheesy 76.94%
    Sour 60.47%
    Dairy 59.17%
    Waxy 54.83%
    Sweaty 51.88%
    Milky 46.52%
    Fruity 44.04%
    Oily 43.0%
    Creamy 42.47%

     

    Flavor
    Cheese 59.49%
    Fatty 59.05%
    Green 47.65%
    Waxy 43.9%
    Oily 43.89%
    Fruity 42.35%
    Sweat 40.69%
    Rancid 40.41%
    Sour 39.75%
    Cheesy 36.66%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.46 (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

    • 99.04 ˚C est.

  • Synonyms

    • 5-methyl-heptanoic acid
    • RefChem:1073134
    • 5-Methylheptanoic acid
    • 1070-68-4
    • Heptanoicacid, 5-methyl-
    • Heptanoic acid, 5-methyl-
    • LMFA01020148
    • 5-methyl heptanoic acid
    • SCHEMBL261797
    • SCHEMBL8811537
    • DTXSID00910211
    • CHEBI:179956
    • OJTHHBCWUMTZEY-UHFFFAOYSA-N
    • MFCD02258690
    • AKOS013464651
    • SY247653
    • DB-242478
    • CS-0237501
    • F72394
    • EN300-1844619
    • 1070-68-4

  • Applications

    5-Methyl-heptanoic acid (CAS 1070-68-4) is a branched fatty acid that serves mainly as an intermediate for synthesizing fragrance esters and aroma compounds used in the fragrance and flavor industries; it is also a feedstock for ester derivatives employed in cosmetics and personal care; it can act as a building block for plasticizers and other polymer-related esters; it is used as an intermediate in coatings, paints, and surface-treatment formulations; and, depending on regulatory constraints and formulation needs, it may be involved in the synthesis of pharmaceutical and agrochemical compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 601.32
    methanol 1152.32
    isopropanol 227.38
    water 6.34
    ethyl acetate 308.43
    n-propanol 379.9
    acetone 455.72
    n-butanol 331.94
    acetonitrile 121.55
    DMF 519.23
    toluene 51.32
    isobutanol 296.63
    1,4-dioxane 256.04
    methyl acetate 177.54
    THF 1105.53
    2-butanone 268.72
    n-pentanol 257.05
    sec-butanol 219.32
    n-hexane 31.08
    ethylene glycol 284.37
    NMP 1507.37
    cyclohexane 17.8
    DMSO 1778.27
    n-butyl acetate 537.93
    n-octanol 132.55
    chloroform 130.84
    n-propyl acetate 289.1
    acetic acid 822.03
    dichloromethane 164.03
    cyclohexanone 714.34
    propylene glycol 351.77
    isopropyl acetate 292.35
    DMAc 496.41
    2-ethoxyethanol 499.62
    isopentanol 410.94
    n-heptane 14.8
    ethyl formate 239.23
    1,2-dichloroethane 195.37
    n-hexanol 437.69
    2-methoxyethanol 941.6
    isobutyl acetate 198.12
    tetrachloromethane 63.76
    n-pentyl acetate 230.67
    transcutol 2283.77
    n-heptanol 170.62
    ethylbenzene 52.17
    MIBK 323.74
    2-propoxyethanol 807.82
    tert-butanol 506.43
    MTBE 221.14
    2-butoxyethanol 391.61
    propionic acid 522.44
    o-xylene 65.08
    formic acid 527.78
    diethyl ether 108.27
    m-xylene 80.86
    p-xylene 66.17
    chlorobenzene 106.82
    dimethyl carbonate 127.59
    n-octane 5.09
    formamide 682.18
    cyclopentanone 1249.27
    2-pentanone 352.48
    anisole 156.68
    cyclopentyl methyl ether 522.87
    gamma-butyrolactone 1427.23
    1-methoxy-2-propanol 697.03
    pyridine 202.48
    3-pentanone 185.54
    furfural 908.56
    n-dodecane 3.53
    diethylene glycol 629.43
    diisopropyl ether 85.17
    tert-amyl alcohol 485.32
    acetylacetone 574.64
    n-hexadecane 4.0
    acetophenone 222.82
    methyl propionate 254.71
    isopentyl acetate 533.01
    trichloroethylene 386.81
    n-nonanol 111.12
    cyclohexanol 352.61
    benzyl alcohol 188.63
    2-ethylhexanol 249.84
    isooctanol 148.07
    dipropyl ether 145.83
    1,2-dichlorobenzene 160.59
    ethyl lactate 195.84
    propylene carbonate 698.92
    n-methylformamide 538.43
    2-pentanol 206.53
    n-pentane 11.98
    1-propoxy-2-propanol 605.83
    1-methoxy-2-propyl acetate 587.86
    2-(2-methoxypropoxy) propanol 434.02
    mesitylene 70.42
    ε-caprolactone 755.49
    p-cymene 61.93
    epichlorohydrin 853.77
    1,1,1-trichloroethane 162.96
    2-aminoethanol 554.93
    morpholine-4-carbaldehyde 885.93
    sulfolane 2485.27
    2,2,4-trimethylpentane 19.35
    2-methyltetrahydrofuran 787.03
    n-hexyl acetate 355.31
    isooctane 17.05
    2-(2-butoxyethoxy)ethanol 665.16
    sec-butyl acetate 213.27
    tert-butyl acetate 498.67
    decalin 22.81
    glycerin 520.17
    diglyme 906.96
    acrylic acid 458.2
    isopropyl myristate 102.81
    n-butyric acid 774.23
    acetyl acetate 232.89
    di(2-ethylhexyl) phthalate 149.22
    ethyl propionate 224.68
    nitromethane 896.01
    1,2-diethoxyethane 308.02
    benzonitrile 165.75
    trioctyl phosphate 116.01
    1-bromopropane 66.28
    gamma-valerolactone 1356.21
    n-decanol 79.75
    triethyl phosphate 130.42
    4-methyl-2-pentanol 188.76
    propionitrile 122.14
    vinylene carbonate 437.46
    1,1,2-trichlorotrifluoroethane 813.55
    DMS 261.9
    cumene 56.63
    2-octanol 99.9
    2-hexanone 305.43
    octyl acetate 143.19
    limonene 106.92
    1,2-dimethoxyethane 496.19
    ethyl orthosilicate 129.0
    tributyl phosphate 162.78
    diacetone alcohol 809.15
    N,N-dimethylaniline 135.7
    acrylonitrile 171.52
    aniline 168.63
    1,3-propanediol 642.5
    bromobenzene 88.27
    dibromomethane 99.46
    1,1,2,2-tetrachloroethane 333.74
    2-methyl-cyclohexyl acetate 265.04
    tetrabutyl urea 182.0
    diisobutyl methanol 139.33
    2-phenylethanol 263.04
    styrene 49.67
    dioctyl adipate 203.14
    dimethyl sulfate 377.49
    ethyl butyrate 285.79
    methyl lactate 281.22
    butyl lactate 298.25
    diethyl carbonate 156.73
    propanediol butyl ether 532.57
    triethyl orthoformate 197.82
    p-tert-butyltoluene 66.19
    methyl 4-tert-butylbenzoate 284.17
    morpholine 464.87
    tert-butylamine 247.95
    n-dodecanol 54.89
    dimethoxymethane 304.12
    ethylene carbonate 384.71
    cyrene 399.93
    2-ethoxyethyl acetate 346.32
    2-ethylhexyl acetate 365.97
    1,2,4-trichlorobenzene 205.07
    4-methylpyridine 221.83
    dibutyl ether 103.84
    2,6-dimethyl-4-heptanol 139.33
    DEF 401.08
    dimethyl isosorbide 748.94
    tetrachloroethylene 295.37
    eugenol 291.12
    triacetin 320.21
    span 80 401.75
    1,4-butanediol 247.06
    1,1-dichloroethane 105.04
    2-methyl-1-pentanol 312.14
    methyl formate 325.55
    2-methyl-1-butanol 354.4
    n-decane 6.32
    butyronitrile 158.0
    3,7-dimethyl-1-octanol 183.95
    1-chlorooctane 45.34
    1-chlorotetradecane 14.75
    n-nonane 6.08
    undecane 4.6
    tert-butylcyclohexane 29.62
    cyclooctane 8.82
    cyclopentanol 530.43
    tetrahydropyran 266.0
    tert-amyl methyl ether 223.2
    2,5,8-trioxanonane 620.56
    1-hexene 81.15
    2-isopropoxyethanol 351.27
    2,2,2-trifluoroethanol 290.29
    methyl butyrate 352.43

    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