Octanoic acid, 7-methoxy-7-methyl-

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  • Identifiers

    CAS number
    56374-21-1

    Molecular formula
    C10H20O3

    SMILES
    CC(C)(CCCCCC(=O)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 41.04%
    Sour 38.35%
    Floral 37.66%
    Cheesy 33.3%
    Fruity 32.7%
    Sweet 31.66%
    Creamy 31.56%
    Waxy 31.1%
    Oily 28.16%
    Milky 27.69%

     

    Flavor
    Green 63.16%
    Fruity 48.96%
    Cheese 40.96%
    Oily 39.35%
    Fatty 36.96%
    Waxy 36.17%
    Tropical 34.81%
    Sour 29.76%
    Sweaty 28.9%
    Floral 28.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.65 (weak base)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    280°C

    Flash point

    • 119.07 ˚C est.

  • Synonyms

    • Octanoic acid, 7-methoxy-7-methyl-
    • 7-methoxy-7-methyloctanoic acid
    • 56374-21-1
    • 7-Methoxycitronellic acid
    • SCHEMBL986920
    • DTXSID20204927
    • 56374-21-1

  • Applications

    Octanoic acid, 7-methoxy-7-methyl-, CAS number: 56374-21-1 is typically used as a fragrance chemistry intermediate, enabling synthesis of aroma esters and odorants or fixatives. It may be used in cosmetics and personal care formulations as a fragrance precursor after derivatization. In industrial manufacturing, it serves as a specialty chemical intermediate for the preparation of esters and ethers. It can be a building block in polymer, plastics, coatings, and ink formulations after functionalization. It is also evaluated for use in other industrial processes, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1476.72
    methanol 1832.65
    isopropanol 1278.48
    water 27.42
    ethyl acetate 296.47
    n-propanol 824.04
    acetone 464.26
    n-butanol 695.43
    acetonitrile 236.03
    DMF 754.07
    toluene 64.21
    isobutanol 589.08
    1,4-dioxane 960.62
    methyl acetate 260.23
    THF 1058.09
    2-butanone 257.76
    n-pentanol 453.59
    sec-butanol 633.18
    n-hexane 24.65
    ethylene glycol 459.67
    NMP 385.16
    cyclohexane 25.98
    DMSO 541.41
    n-butyl acetate 154.41
    n-octanol 208.47
    chloroform 332.59
    n-propyl acetate 159.29
    acetic acid 719.52
    dichloromethane 231.46
    cyclohexanone 375.29
    propylene glycol 909.99
    isopropyl acetate 212.52
    DMAc 500.17
    2-ethoxyethanol 809.65
    isopentanol 489.19
    n-heptane 17.54
    ethyl formate 210.91
    1,2-dichloroethane 140.59
    n-hexanol 451.02
    2-methoxyethanol 1324.81
    isobutyl acetate 137.55
    tetrachloromethane 58.41
    n-pentyl acetate 117.75
    transcutol 1196.62
    n-heptanol 197.91
    ethylbenzene 53.53
    MIBK 182.26
    2-propoxyethanol 755.35
    tert-butanol 1499.16
    MTBE 383.25
    2-butoxyethanol 366.38
    propionic acid 462.43
    o-xylene 70.64
    formic acid 465.4
    diethyl ether 233.88
    m-xylene 84.95
    p-xylene 78.07
    chlorobenzene 77.61
    dimethyl carbonate 70.44
    n-octane 12.14
    formamide 394.3
    cyclopentanone 398.14
    2-pentanone 222.71
    anisole 172.48
    cyclopentyl methyl ether 297.37
    gamma-butyrolactone 479.13
    1-methoxy-2-propanol 980.96
    pyridine 197.84
    3-pentanone 123.92
    furfural 360.84
    n-dodecane 12.26
    diethylene glycol 695.01
    diisopropyl ether 81.9
    tert-amyl alcohol 756.14
    acetylacetone 268.36
    n-hexadecane 13.06
    acetophenone 132.1
    methyl propionate 198.28
    isopentyl acetate 166.24
    trichloroethylene 259.83
    n-nonanol 177.77
    cyclohexanol 456.29
    benzyl alcohol 210.42
    2-ethylhexanol 170.81
    isooctanol 147.32
    dipropyl ether 116.55
    1,2-dichlorobenzene 80.47
    ethyl lactate 137.69
    propylene carbonate 258.21
    n-methylformamide 436.55
    2-pentanol 395.02
    n-pentane 20.24
    1-propoxy-2-propanol 458.31
    1-methoxy-2-propyl acetate 250.33
    2-(2-methoxypropoxy) propanol 290.03
    mesitylene 63.51
    ε-caprolactone 358.85
    p-cymene 43.85
    epichlorohydrin 455.35
    1,1,1-trichloroethane 170.37
    2-aminoethanol 905.38
    morpholine-4-carbaldehyde 717.67
    sulfolane 452.57
    2,2,4-trimethylpentane 19.85
    2-methyltetrahydrofuran 526.28
    n-hexyl acetate 207.3
    isooctane 20.16
    2-(2-butoxyethoxy)ethanol 452.74
    sec-butyl acetate 124.81
    tert-butyl acetate 261.99
    decalin 20.73
    glycerin 861.89
    diglyme 633.67
    acrylic acid 304.84
    isopropyl myristate 84.15
    n-butyric acid 576.45
    acetyl acetate 160.85
    di(2-ethylhexyl) phthalate 92.98
    ethyl propionate 134.61
    nitromethane 573.96
    1,2-diethoxyethane 264.18
    benzonitrile 149.74
    trioctyl phosphate 72.04
    1-bromopropane 97.72
    gamma-valerolactone 740.34
    n-decanol 132.02
    triethyl phosphate 69.02
    4-methyl-2-pentanol 251.27
    propionitrile 211.31
    vinylene carbonate 216.91
    1,1,2-trichlorotrifluoroethane 437.95
    DMS 118.73
    cumene 50.39
    2-octanol 136.78
    2-hexanone 174.7
    octyl acetate 112.41
    limonene 67.95
    1,2-dimethoxyethane 821.07
    ethyl orthosilicate 74.27
    tributyl phosphate 84.35
    diacetone alcohol 468.63
    N,N-dimethylaniline 126.16
    acrylonitrile 207.5
    aniline 184.48
    1,3-propanediol 980.35
    bromobenzene 65.06
    dibromomethane 151.21
    1,1,2,2-tetrachloroethane 275.07
    2-methyl-cyclohexyl acetate 126.41
    tetrabutyl urea 103.22
    diisobutyl methanol 103.36
    2-phenylethanol 203.66
    styrene 58.12
    dioctyl adipate 118.31
    dimethyl sulfate 117.99
    ethyl butyrate 117.08
    methyl lactate 198.35
    butyl lactate 143.37
    diethyl carbonate 74.02
    propanediol butyl ether 429.21
    triethyl orthoformate 100.45
    p-tert-butyltoluene 50.26
    methyl 4-tert-butylbenzoate 168.41
    morpholine 1146.74
    tert-butylamine 706.79
    n-dodecanol 98.85
    dimethoxymethane 416.9
    ethylene carbonate 203.76
    cyrene 228.62
    2-ethoxyethyl acetate 165.57
    2-ethylhexyl acetate 116.4
    1,2,4-trichlorobenzene 103.36
    4-methylpyridine 236.6
    dibutyl ether 131.91
    2,6-dimethyl-4-heptanol 103.36
    DEF 252.6
    dimethyl isosorbide 385.39
    tetrachloroethylene 182.88
    eugenol 185.92
    triacetin 192.46
    span 80 290.95
    1,4-butanediol 475.1
    1,1-dichloroethane 188.95
    2-methyl-1-pentanol 309.09
    methyl formate 261.14
    2-methyl-1-butanol 397.13
    n-decane 19.94
    butyronitrile 278.07
    3,7-dimethyl-1-octanol 172.99
    1-chlorooctane 70.18
    1-chlorotetradecane 30.92
    n-nonane 19.11
    undecane 14.94
    tert-butylcyclohexane 26.52
    cyclooctane 11.93
    cyclopentanol 543.08
    tetrahydropyran 575.97
    tert-amyl methyl ether 232.6
    2,5,8-trioxanonane 471.32
    1-hexene 87.38
    2-isopropoxyethanol 511.83
    2,2,2-trifluoroethanol 226.91
    methyl butyrate 186.52

    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