2-Heptanol, 3,4,5,6,6-pentamethyl-

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  • Identifiers

    CAS number
    87118-95-4

    Molecular formula
    C12H26O

    SMILES
    CC(C(C)C(C)O)C(C)C(C)(C)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Woody 83.62%
    Amber 49.53%
    Dry 46.78%
    Vetiver 45.48%
    Fatty 43.14%
    Floral 41.82%
    Sandalwood 40.05%
    Musk 32.26%
    Soapy 29.75%
    Cedar 29.69%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    Molecular weight
    186.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    229°C

    Flash point est.
    90.55 ˚C

  • Synonyms

    • 3,4,5,6,6-pentamethylheptan-2-ol
    • 87118-95-4
    • 3,4,5,6,6-pentamethyl-2-heptanol
    • DTXSID101007351
    • starbld0008110
    • SCHEMBL295089
    • DTXCID301434207
    • tetramethyl-4-methylene-2-heptanol
    • AKOS006272476
    • 617-964-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 406.97
    methanol 241.98
    isopropanol 530.52
    water 0.98
    ethyl acetate 335.57
    n-propanol 422.82
    acetone 364.34
    n-butanol 419.53
    acetonitrile 302.62
    DMF 300.93
    toluene 238.93
    isobutanol 402.86
    1,4-dioxane 842.98
    methyl acetate 311.31
    THF 1446.5
    2-butanone 401.95
    n-pentanol 240.95
    sec-butanol 462.21
    n-hexane 170.68
    ethylene glycol 50.07
    NMP 463.71
    cyclohexane 273.08
    DMSO 248.79
    n-butyl acetate 511.42
    n-octanol 319.8
    chloroform 836.76
    n-propyl acetate 224.76
    acetic acid 197.84
    dichloromethane 559.04
    cyclohexanone 652.43
    propylene glycol 135.91
    isopropyl acetate 268.22
    DMAc 301.42
    2-ethoxyethanol 215.73
    isopentanol 385.43
    n-heptane 263.23
    ethyl formate 201.29
    1,2-dichloroethane 338.79
    n-hexanol 641.96
    2-methoxyethanol 345.64
    isobutyl acetate 203.96
    tetrachloromethane 262.8
    n-pentyl acetate 276.0
    transcutol 630.9
    n-heptanol 344.69
    ethylbenzene 179.9
    MIBK 235.77
    2-propoxyethanol 543.16
    tert-butanol 752.03
    MTBE 628.7
    2-butoxyethanol 335.49
    propionic acid 238.77
    o-xylene 204.25
    formic acid 40.38
    diethyl ether 426.76
    m-xylene 209.72
    p-xylene 259.3
    chlorobenzene 280.52
    dimethyl carbonate 85.02
    n-octane 82.47
    formamide 57.2
    cyclopentanone 733.45
    2-pentanone 322.35
    anisole 260.58
    cyclopentyl methyl ether 583.14
    gamma-butyrolactone 698.11
    1-methoxy-2-propanol 370.51
    pyridine 400.18
    3-pentanone 242.24
    furfural 442.07
    n-dodecane 48.95
    diethylene glycol 249.98
    diisopropyl ether 217.45
    tert-amyl alcohol 546.32
    acetylacetone 292.3
    n-hexadecane 55.11
    acetophenone 223.56
    methyl propionate 228.01
    isopentyl acetate 491.42
    trichloroethylene 594.83
    n-nonanol 271.1
    cyclohexanol 477.62
    benzyl alcohol 175.62
    2-ethylhexanol 453.86
    isooctanol 287.96
    dipropyl ether 510.11
    1,2-dichlorobenzene 271.34
    ethyl lactate 128.85
    propylene carbonate 419.67
    n-methylformamide 150.23
    2-pentanol 342.67
    n-pentane 152.18
    1-propoxy-2-propanol 531.26
    1-methoxy-2-propyl acetate 396.8
    2-(2-methoxypropoxy) propanol 289.89
    mesitylene 167.01
    ε-caprolactone 549.27
    p-cymene 225.12
    epichlorohydrin 606.29
    1,1,1-trichloroethane 546.01
    2-aminoethanol 139.91
    morpholine-4-carbaldehyde 489.98
    sulfolane 696.3
    2,2,4-trimethylpentane 92.96
    2-methyltetrahydrofuran 960.06
    n-hexyl acetate 414.65
    isooctane 81.57
    2-(2-butoxyethoxy)ethanol 367.3
    sec-butyl acetate 196.05
    tert-butyl acetate 357.19
    decalin 121.21
    glycerin 130.3
    diglyme 563.2
    acrylic acid 151.95
    isopropyl myristate 208.69
    n-butyric acid 364.24
    acetyl acetate 199.87
    di(2-ethylhexyl) phthalate 170.14
    ethyl propionate 201.62
    nitromethane 265.88
    1,2-diethoxyethane 344.91
    benzonitrile 254.21
    trioctyl phosphate 154.6
    1-bromopropane 367.51
    gamma-valerolactone 738.97
    n-decanol 207.53
    triethyl phosphate 166.5
    4-methyl-2-pentanol 231.39
    propionitrile 319.73
    vinylene carbonate 317.74
    1,1,2-trichlorotrifluoroethane 355.98
    DMS 216.1
    cumene 164.7
    2-octanol 249.76
    2-hexanone 253.22
    octyl acetate 244.71
    limonene 346.53
    1,2-dimethoxyethane 440.01
    ethyl orthosilicate 175.18
    tributyl phosphate 158.02
    diacetone alcohol 351.94
    N,N-dimethylaniline 209.01
    acrylonitrile 247.85
    aniline 243.25
    1,3-propanediol 218.6
    bromobenzene 302.52
    dibromomethane 479.92
    1,1,2,2-tetrachloroethane 564.88
    2-methyl-cyclohexyl acetate 360.15
    tetrabutyl urea 195.18
    diisobutyl methanol 285.53
    2-phenylethanol 294.75
    styrene 174.53
    dioctyl adipate 241.44
    dimethyl sulfate 137.1
    ethyl butyrate 341.44
    methyl lactate 130.16
    butyl lactate 236.93
    diethyl carbonate 211.58
    propanediol butyl ether 315.65
    triethyl orthoformate 278.57
    p-tert-butyltoluene 242.26
    methyl 4-tert-butylbenzoate 302.88
    morpholine 843.42
    tert-butylamine 608.93
    n-dodecanol 165.32
    dimethoxymethane 244.99
    ethylene carbonate 291.21
    cyrene 258.96
    2-ethoxyethyl acetate 258.92
    2-ethylhexyl acetate 423.9
    1,2,4-trichlorobenzene 313.19
    4-methylpyridine 407.19
    dibutyl ether 343.01
    2,6-dimethyl-4-heptanol 285.53
    DEF 263.48
    dimethyl isosorbide 544.56
    tetrachloroethylene 367.99
    eugenol 230.07
    triacetin 278.56
    span 80 337.45
    1,4-butanediol 81.43
    1,1-dichloroethane 488.36
    2-methyl-1-pentanol 225.15
    methyl formate 124.11
    2-methyl-1-butanol 346.85
    n-decane 93.53
    butyronitrile 386.61
    3,7-dimethyl-1-octanol 310.86
    1-chlorooctane 249.03
    1-chlorotetradecane 99.84
    n-nonane 98.99
    undecane 65.44
    tert-butylcyclohexane 132.88
    cyclooctane 106.51
    cyclopentanol 531.33
    tetrahydropyran 962.36
    tert-amyl methyl ether 416.12
    2,5,8-trioxanonane 397.57
    1-hexene 308.57
    2-isopropoxyethanol 210.74
    2,2,2-trifluoroethanol 85.24
    methyl butyrate 251.41

    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