Octanoic acid, 3,7-dimethyl-

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  • Identifiers

    CAS number
    5698-27-1

    Molecular formula
    C10H20O2

    SMILES
    CC(C)CCCC(C)CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 58.43%
    Cheesy 49.68%
    Sour 44.14%
    Waxy 42.7%
    Sweaty 36.8%
    Oily 36.34%
    Dairy 36.17%
    Fruity 34.25%
    Citrus 32.11%
    Milky 31.89%

     

    Flavor
    Green 40.58%
    Fatty 39.07%
    Oily 36.33%
    Cheese 32.17%
    Fruity 31.95%
    Waxy 29.72%
    Sweaty 25.11%
    Mild 24.8%
    Cheesy 23.11%
    Cultured dairy 22.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.07 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    252°C

    Flash point

    • 117.64 ˚C est.

  • Synonyms

    • 3,7-Dimethyloctanoic acid
    • 5698-27-1
    • Octanoic acid, 3,7-dimethyl-
    • Tetrahydrogeranic acid
    • Geranic acid, tetrahydro-
    • Citronellic acid, dihydro-
    • EINECS 227-175-8
    • NSC 67873
    • AI3-05966
    • DTXSID80863599
    • RefChem:855988
    • DTXCID10812191
    • 227-175-8
    • Ethyl nerolate
    • 3,7-Dimethyloctanoicacid
    • 3,7-Dimethyl-octanoic acid
    • Octanoic acid,7-dimethyl-
    • SCHEMBL1683970
    • NSC67873
    • MFCD02258579
    • NSC-67873
    • AKOS000276988
    • AKOS017404959
    • NS00046795
    • H28425
    • A1-08462
    • Q67879882
    • 5698-27-1

  • Applications

    Octanoic acid, 3,7-dimethyl- is a branched fatty acid used as an important building block in organic synthesis and various industrial formulations. Real-world applications include serving as an intermediate for the production of fragrance and flavor esters; acting as a raw material for cosmetics and personal-care products; functioning as a plasticizer or lubricant additive in industrial manufacturing; providing a precursor for polymers and coatings, contributing to material properties such as hydrophobicity and flexibility; and supplying precursors for surfactants and cleaning formulations in detergents and related products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1482.76
    methanol 1775.2
    isopropanol 1179.97
    water 1.0
    ethyl acetate 328.93
    n-propanol 869.85
    acetone 656.15
    n-butanol 811.65
    acetonitrile 248.63
    DMF 522.38
    toluene 79.36
    isobutanol 657.88
    1,4-dioxane 737.96
    methyl acetate 228.83
    THF 1648.69
    2-butanone 352.22
    n-pentanol 587.83
    sec-butanol 620.21
    n-hexane 142.08
    ethylene glycol 238.73
    NMP 565.03
    cyclohexane 80.59
    DMSO 794.93
    n-butyl acetate 487.93
    n-octanol 284.46
    chloroform 376.83
    n-propyl acetate 274.93
    acetic acid 694.38
    dichloromethane 243.47
    cyclohexanone 756.81
    propylene glycol 512.99
    isopropyl acetate 292.37
    DMAc 309.93
    2-ethoxyethanol 511.38
    isopentanol 697.53
    n-heptane 66.69
    ethyl formate 220.24
    1,2-dichloroethane 217.48
    n-hexanol 983.02
    2-methoxyethanol 1017.04
    isobutyl acetate 225.18
    tetrachloromethane 73.8
    n-pentyl acetate 227.27
    transcutol 1364.86
    n-heptanol 342.32
    ethylbenzene 74.32
    MIBK 315.98
    2-propoxyethanol 1010.67
    tert-butanol 1408.29
    MTBE 537.08
    2-butoxyethanol 469.37
    propionic acid 468.74
    o-xylene 77.16
    formic acid 227.21
    diethyl ether 310.98
    m-xylene 112.67
    p-xylene 102.27
    chlorobenzene 118.59
    dimethyl carbonate 59.32
    n-octane 22.15
    formamide 200.33
    cyclopentanone 806.56
    2-pentanone 396.3
    anisole 184.21
    cyclopentyl methyl ether 600.86
    gamma-butyrolactone 780.61
    1-methoxy-2-propanol 869.3
    pyridine 271.21
    3-pentanone 188.31
    furfural 494.63
    n-dodecane 15.07
    diethylene glycol 585.04
    diisopropyl ether 153.7
    tert-amyl alcohol 777.21
    acetylacetone 372.19
    n-hexadecane 17.01
    acetophenone 171.38
    methyl propionate 206.43
    isopentyl acetate 455.26
    trichloroethylene 389.73
    n-nonanol 237.37
    cyclohexanol 626.8
    benzyl alcohol 206.13
    2-ethylhexanol 454.52
    isooctanol 265.69
    dipropyl ether 345.51
    1,2-dichlorobenzene 127.56
    ethyl lactate 149.89
    propylene carbonate 403.59
    n-methylformamide 351.34
    2-pentanol 531.1
    n-pentane 64.23
    1-propoxy-2-propanol 812.47
    1-methoxy-2-propyl acetate 432.82
    2-(2-methoxypropoxy) propanol 352.74
    mesitylene 93.38
    ε-caprolactone 564.63
    p-cymene 83.54
    epichlorohydrin 671.58
    1,1,1-trichloroethane 214.66
    2-aminoethanol 599.53
    morpholine-4-carbaldehyde 616.13
    sulfolane 856.54
    2,2,4-trimethylpentane 40.05
    2-methyltetrahydrofuran 945.67
    n-hexyl acetate 359.16
    isooctane 47.25
    2-(2-butoxyethoxy)ethanol 563.3
    sec-butyl acetate 202.0
    tert-butyl acetate 390.15
    decalin 46.76
    glycerin 496.53
    diglyme 720.74
    acrylic acid 288.61
    isopropyl myristate 136.29
    n-butyric acid 809.66
    acetyl acetate 167.82
    di(2-ethylhexyl) phthalate 145.8
    ethyl propionate 193.69
    nitromethane 508.72
    1,2-diethoxyethane 354.66
    benzonitrile 198.88
    trioctyl phosphate 121.62
    1-bromopropane 160.25
    gamma-valerolactone 1004.7
    n-decanol 178.43
    triethyl phosphate 104.11
    4-methyl-2-pentanol 372.37
    propionitrile 238.89
    vinylene carbonate 270.06
    1,1,2-trichlorotrifluoroethane 475.99
    DMS 144.76
    cumene 77.98
    2-octanol 212.56
    2-hexanone 355.75
    octyl acetate 182.26
    limonene 159.52
    1,2-dimethoxyethane 668.03
    ethyl orthosilicate 113.65
    tributyl phosphate 134.19
    diacetone alcohol 601.47
    N,N-dimethylaniline 136.44
    acrylonitrile 209.17
    aniline 195.1
    1,3-propanediol 785.1
    bromobenzene 102.25
    dibromomethane 198.6
    1,1,2,2-tetrachloroethane 397.39
    2-methyl-cyclohexyl acetate 261.8
    tetrabutyl urea 166.47
    diisobutyl methanol 231.74
    2-phenylethanol 305.74
    styrene 76.5
    dioctyl adipate 190.71
    dimethyl sulfate 105.95
    ethyl butyrate 261.43
    methyl lactate 183.49
    butyl lactate 239.53
    diethyl carbonate 127.93
    propanediol butyl ether 504.35
    triethyl orthoformate 189.58
    p-tert-butyltoluene 93.04
    methyl 4-tert-butylbenzoate 235.34
    morpholine 1043.13
    tert-butylamine 771.46
    n-dodecanol 131.29
    dimethoxymethane 348.82
    ethylene carbonate 254.48
    cyrene 286.45
    2-ethoxyethyl acetate 246.54
    2-ethylhexyl acetate 319.41
    1,2,4-trichlorobenzene 158.88
    4-methylpyridine 306.5
    dibutyl ether 210.15
    2,6-dimethyl-4-heptanol 231.74
    DEF 313.36
    dimethyl isosorbide 556.79
    tetrachloroethylene 268.63
    eugenol 244.85
    triacetin 241.24
    span 80 410.77
    1,4-butanediol 299.4
    1,1-dichloroethane 240.84
    2-methyl-1-pentanol 453.93
    methyl formate 209.58
    2-methyl-1-butanol 521.63
    n-decane 26.89
    butyronitrile 369.56
    3,7-dimethyl-1-octanol 309.88
    1-chlorooctane 115.3
    1-chlorotetradecane 41.23
    n-nonane 28.18
    undecane 19.35
    tert-butylcyclohexane 60.55
    cyclooctane 30.2
    cyclopentanol 762.76
    tetrahydropyran 825.71
    tert-amyl methyl ether 339.29
    2,5,8-trioxanonane 494.15
    1-hexene 313.33
    2-isopropoxyethanol 390.41
    2,2,2-trifluoroethanol 141.44
    methyl butyrate 284.25

    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