(S)-3,7-Dimethyloctan-1-ol

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  • Identifiers

    CAS number
    68680-98-8

    Molecular formula
    C10H22O

    SMILES
    C[C@@H](CCCC(C)C)CCO

    Safety labels

  • Odor profile

    Fragrance
    Floral 89.27%
    Green 75.07%
    Rose 72.93%
    Sweet 67.27%
    Citrus 62.33%
    Fresh 61.16%
    Waxy 57.14%
    Lily 51.82%
    Fruity 49.44%
    Woody 46.95%

     

    Flavor
    Waxy 48.92%
    Green 47.9%
    Fresh 46.07%
    Floral 45.62%
    Citrus 43.89%
    Bitter 42.04%
    Oily 36.97%
    Aldehydic 36.49%
    Musty 31.8%
    Lily 30.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.84 (weak base)

    Molecular weight
    158.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    215°C

    Flash point

    • 92.5 ˚C est.

  • Synonyms

    • (S)-3,7-Dimethyloctan-1-ol
    • RefChem:407962
    • S-3,7-Dimethyl-1-octanol
    • 68680-98-8
    • (3S)-3,7-Dimethyloctan-1-Ol
    • MFCD00063216
    • (S)-3,7-Dimethyl-1-octanol
    • (s)-3,7-dimethyl-octan-1-ol
    • 1-Octanol, 3,7-dimethyl-, (S)-
    • (S)-Dihydrocitronellol
    • (S)-3,7-dimethyloctanol
    • SCHEMBL697037
    • orb2664780
    • SCHEMBL8424300
    • (-)-3,7-Dimethyl-1-octanol
    • DTXSID80880726
    • 1-Octanol,3,7-dimethyl-,(3S)-
    • SBB007911
    • AKOS006275140
    • SY318017
    • NS00096370
    • F72407
    • F341853
    • S-3,7-DIMETHYL-1-OCTANOL ---OPTICALLY ACTIVE, CLEAR LIQUID, PLEASANT ODOR, D20 0.83---
    • 68680-98-8

  • Applications

    (S)-3,7-Dimethyloctan-1-ol, CAS 68680-98-8, is used mainly in fragrance and cosmetic industries as an odorant in perfumes and personal care products; it also serves as a building block for the synthesis of aroma esters and other fragrance compounds; in some formulations it can act as a solvent or fragrance carrier for household and cleaning products; and it is considered a precursor for industrial chemical syntheses in specialty fragrance ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8722.11
    methanol 5585.21
    isopropanol 9065.77
    water 0.41
    ethyl acetate 2754.02
    n-propanol 7037.26
    acetone 4173.35
    n-butanol 6994.49
    acetonitrile 2312.83
    DMF 1668.73
    toluene 613.83
    isobutanol 4910.43
    1,4-dioxane 4658.11
    methyl acetate 1698.72
    THF 8411.18
    2-butanone 2708.63
    n-pentanol 3637.32
    sec-butanol 5070.19
    n-hexane 1639.26
    ethylene glycol 490.88
    NMP 955.74
    cyclohexane 1857.07
    DMSO 2520.81
    n-butyl acetate 3697.53
    n-octanol 1240.58
    chloroform 3209.59
    n-propyl acetate 2051.65
    acetic acid 2429.43
    dichloromethane 2229.33
    cyclohexanone 3720.74
    propylene glycol 1159.09
    isopropyl acetate 1728.55
    DMAc 750.82
    2-ethoxyethanol 2464.67
    isopentanol 4708.77
    n-heptane 1619.26
    ethyl formate 1467.94
    1,2-dichloroethane 1775.12
    n-hexanol 5872.23
    2-methoxyethanol 4466.73
    isobutyl acetate 1149.53
    tetrachloromethane 864.13
    n-pentyl acetate 1242.67
    transcutol 4690.84
    n-heptanol 1792.76
    ethylbenzene 385.82
    MIBK 1531.54
    2-propoxyethanol 4556.48
    tert-butanol 8927.82
    MTBE 4741.17
    2-butoxyethanol 2086.1
    propionic acid 2042.71
    o-xylene 373.55
    formic acid 416.66
    diethyl ether 4770.01
    m-xylene 490.65
    p-xylene 513.81
    chlorobenzene 725.76
    dimethyl carbonate 194.55
    n-octane 308.34
    formamide 502.51
    cyclopentanone 2945.44
    2-pentanone 2892.82
    anisole 672.11
    cyclopentyl methyl ether 3121.85
    gamma-butyrolactone 2513.07
    1-methoxy-2-propanol 3583.47
    pyridine 1949.33
    3-pentanone 1351.69
    furfural 1478.4
    n-dodecane 126.32
    diethylene glycol 1608.65
    diisopropyl ether 1435.68
    tert-amyl alcohol 4383.93
    acetylacetone 1412.94
    n-hexadecane 142.81
    acetophenone 469.79
    methyl propionate 1234.65
    isopentyl acetate 2761.98
    trichloroethylene 2344.52
    n-nonanol 982.07
    cyclohexanol 4049.03
    benzyl alcohol 606.49
    2-ethylhexanol 3051.77
    isooctanol 1306.07
    dipropyl ether 4503.11
    1,2-dichlorobenzene 552.75
    ethyl lactate 507.02
    propylene carbonate 1377.94
    n-methylformamide 1273.98
    2-pentanol 4265.21
    n-pentane 1360.74
    1-propoxy-2-propanol 4118.84
    1-methoxy-2-propyl acetate 1790.12
    2-(2-methoxypropoxy) propanol 775.84
    mesitylene 360.75
    ε-caprolactone 2598.75
    p-cymene 464.05
    epichlorohydrin 2966.67
    1,1,1-trichloroethane 1898.01
    2-aminoethanol 1780.6
    morpholine-4-carbaldehyde 1639.76
    sulfolane 1811.88
    2,2,4-trimethylpentane 383.1
    2-methyltetrahydrofuran 5611.19
    n-hexyl acetate 1564.71
    isooctane 406.87
    2-(2-butoxyethoxy)ethanol 1562.98
    sec-butyl acetate 1205.09
    tert-butyl acetate 1713.52
    decalin 401.03
    glycerin 923.85
    diglyme 2763.59
    acrylic acid 931.25
    isopropyl myristate 488.45
    n-butyric acid 4899.72
    acetyl acetate 804.77
    di(2-ethylhexyl) phthalate 319.65
    ethyl propionate 1205.57
    nitromethane 1895.41
    1,2-diethoxyethane 2567.68
    benzonitrile 874.07
    trioctyl phosphate 326.39
    1-bromopropane 2186.09
    gamma-valerolactone 3499.6
    n-decanol 673.58
    triethyl phosphate 441.86
    4-methyl-2-pentanol 1869.89
    propionitrile 2404.12
    vinylene carbonate 904.05
    1,1,2-trichlorotrifluoroethane 1571.09
    DMS 415.53
    cumene 285.29
    2-octanol 1035.43
    2-hexanone 2253.92
    octyl acetate 582.94
    limonene 1130.64
    1,2-dimethoxyethane 3933.01
    ethyl orthosilicate 552.59
    tributyl phosphate 392.07
    diacetone alcohol 1766.53
    N,N-dimethylaniline 369.09
    acrylonitrile 1471.94
    aniline 1012.34
    1,3-propanediol 3311.34
    bromobenzene 667.06
    dibromomethane 2092.67
    1,1,2,2-tetrachloroethane 2174.28
    2-methyl-cyclohexyl acetate 1053.5
    tetrabutyl urea 432.25
    diisobutyl methanol 1478.9
    2-phenylethanol 954.21
    styrene 446.52
    dioctyl adipate 545.99
    dimethyl sulfate 228.64
    ethyl butyrate 2162.45
    methyl lactate 480.22
    butyl lactate 845.75
    diethyl carbonate 849.4
    propanediol butyl ether 1296.14
    triethyl orthoformate 1321.17
    p-tert-butyltoluene 474.8
    methyl 4-tert-butylbenzoate 489.95
    morpholine 6211.34
    tert-butylamine 6317.46
    n-dodecanol 478.68
    dimethoxymethane 1518.06
    ethylene carbonate 1069.93
    cyrene 496.72
    2-ethoxyethyl acetate 1075.06
    2-ethylhexyl acetate 2012.0
    1,2,4-trichlorobenzene 566.62
    4-methylpyridine 1846.03
    dibutyl ether 2123.44
    2,6-dimethyl-4-heptanol 1478.9
    DEF 1741.99
    dimethyl isosorbide 1140.43
    tetrachloroethylene 1546.06
    eugenol 480.56
    triacetin 663.99
    span 80 1013.27
    1,4-butanediol 915.36
    1,1-dichloroethane 2525.22
    2-methyl-1-pentanol 2185.78
    methyl formate 675.62
    2-methyl-1-butanol 3593.72
    n-decane 285.85
    butyronitrile 4121.09
    3,7-dimethyl-1-octanol 1201.15
    1-chlorooctane 777.58
    1-chlorotetradecane 225.78
    n-nonane 339.04
    undecane 180.25
    tert-butylcyclohexane 428.64
    cyclooctane 473.02
    cyclopentanol 3835.57
    tetrahydropyran 7764.16
    tert-amyl methyl ether 2298.65
    2,5,8-trioxanonane 1295.15
    1-hexene 3095.01
    2-isopropoxyethanol 1699.14
    2,2,2-trifluoroethanol 360.55
    methyl butyrate 1859.78

    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