(1S)-3-[2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    50-14-6

    Molecular formula
    C28H44O

    SMILES
    C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 81.64%
    Sandalwood 50.44%
    Balsamic 38.63%
    Amber 35.06%
    Oily 34.46%
    Waxy 31.31%
    Dry 30.46%
    Vetiver 30.1%
    Cedar 29.55%
    Spicy 27.87%

     

    Flavor
    Woody 58.49%
    Herbal 50.32%
    Wood 44.49%
    Herb 37.29%
    Spice 36.04%
    Balsam 24.8%
    Citrus 23.92%
    Balsamic 22.63%
    Fresh 22.35%
    Terpene 22.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.4

    pKa est.
    7.87 (neutral)

    Molecular weight
    396.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 239 to 244 °F (EPA, 1998)
    • 116.5 °C

    Boiling point

    • Sublimes

    Flash point

    • 189.36 ˚C est.

    Solubility expt.

    • Soluble in alcohol, chloroform, ether, and fatty oils.
    • SOL IN FATTY ACIDS
    • Solubility in acetone 69.5, benzene 10, hexane 1 (all in g/L, room temperature)
    • In water, 50 mg/L at 25 °C

  • Synonyms

    • SCHEMBL142775
    • 50-14-6

  • Applications

    This compound, (1S)-3-[2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CAS 50-14-6), is used predominantly in perfumery and cosmetics as an odorant and, when appropriate, as a fixative to help extend fragrance longevity. It is commonly evaluated as a synthetic intermediate for aroma compounds and chiral building blocks. It may also appear in household products such as cleaners and personal care formulations as a fragrance ingredient; in coatings and inks as a scent additive to impart specific aroma profiles; and as an intermediate in industrial manufacturing for the synthesis of more complex aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 542.08
    methanol 66.18
    isopropanol 576.37
    water 0.02
    ethyl acetate 419.02
    n-propanol 493.88
    acetone 184.59
    n-butanol 481.13
    acetonitrile 12.39
    DMF 93.61
    toluene 337.21
    isobutanol 308.27
    1,4-dioxane 588.52
    methyl acetate 121.19
    THF 1158.85
    2-butanone 292.8
    n-pentanol 169.79
    sec-butanol 365.01
    n-hexane 29.85
    ethylene glycol 1.44
    NMP 59.35
    cyclohexane 69.35
    DMSO 33.52
    n-butyl acetate 300.15
    n-octanol 82.84
    chloroform 408.18
    n-propyl acetate 156.56
    acetic acid 40.55
    dichloromethane 262.43
    cyclohexanone 275.06
    propylene glycol 7.23
    isopropyl acetate 419.51
    DMAc 168.03
    2-ethoxyethanol 194.49
    isopentanol 364.3
    n-heptane 28.85
    ethyl formate 52.36
    1,2-dichloroethane 197.05
    n-hexanol 247.31
    2-methoxyethanol 255.18
    isobutyl acetate 152.83
    tetrachloromethane 64.19
    n-pentyl acetate 221.57
    transcutol 1687.63
    n-heptanol 104.53
    ethylbenzene 99.41
    MIBK 293.22
    2-propoxyethanol 436.95
    tert-butanol 328.06
    MTBE 835.98
    2-butoxyethanol 254.97
    propionic acid 37.91
    o-xylene 129.12
    formic acid 5.19
    diethyl ether 1161.99
    m-xylene 208.82
    p-xylene 90.65
    chlorobenzene 133.49
    dimethyl carbonate 45.18
    n-octane 8.87
    formamide 9.49
    cyclopentanone 220.08
    2-pentanone 393.38
    anisole 199.96
    cyclopentyl methyl ether 466.36
    gamma-butyrolactone 132.13
    1-methoxy-2-propanol 339.07
    pyridine 260.67
    3-pentanone 215.83
    furfural 89.65
    n-dodecane 4.95
    diethylene glycol 87.42
    diisopropyl ether 271.16
    tert-amyl alcohol 229.11
    acetylacetone 231.92
    n-hexadecane 6.02
    acetophenone 108.99
    methyl propionate 200.46
    isopentyl acetate 360.84
    trichloroethylene 284.16
    n-nonanol 92.27
    cyclohexanol 196.16
    benzyl alcohol 83.33
    2-ethylhexanol 133.02
    isooctanol 104.32
    dipropyl ether 334.03
    1,2-dichlorobenzene 106.3
    ethyl lactate 45.55
    propylene carbonate 85.26
    n-methylformamide 25.58
    2-pentanol 352.67
    n-pentane 64.35
    1-propoxy-2-propanol 397.79
    1-methoxy-2-propyl acetate 478.46
    2-(2-methoxypropoxy) propanol 239.42
    mesitylene 111.83
    ε-caprolactone 265.99
    p-cymene 71.66
    epichlorohydrin 327.07
    1,1,1-trichloroethane 190.97
    2-aminoethanol 16.32
    morpholine-4-carbaldehyde 168.24
    sulfolane 80.41
    2,2,4-trimethylpentane 23.41
    2-methyltetrahydrofuran 669.18
    n-hexyl acetate 234.8
    isooctane 26.07
    2-(2-butoxyethoxy)ethanol 431.52
    sec-butyl acetate 187.11
    tert-butyl acetate 399.65
    decalin 19.91
    glycerin 12.02
    diglyme 739.99
    acrylic acid 14.74
    isopropyl myristate 99.36
    n-butyric acid 199.29
    acetyl acetate 122.0
    di(2-ethylhexyl) phthalate 66.13
    ethyl propionate 149.4
    nitromethane 39.31
    1,2-diethoxyethane 721.26
    benzonitrile 57.39
    trioctyl phosphate 47.84
    1-bromopropane 304.48
    gamma-valerolactone 347.53
    n-decanol 60.92
    triethyl phosphate 75.81
    4-methyl-2-pentanol 199.81
    propionitrile 50.83
    vinylene carbonate 65.76
    1,1,2-trichlorotrifluoroethane 93.4
    DMS 101.35
    cumene 64.92
    2-octanol 72.72
    2-hexanone 153.83
    octyl acetate 105.04
    limonene 100.45
    1,2-dimethoxyethane 385.75
    ethyl orthosilicate 103.91
    tributyl phosphate 58.56
    diacetone alcohol 246.86
    N,N-dimethylaniline 110.7
    acrylonitrile 26.01
    aniline 179.8
    1,3-propanediol 107.49
    bromobenzene 163.76
    dibromomethane 211.65
    1,1,2,2-tetrachloroethane 253.22
    2-methyl-cyclohexyl acetate 152.95
    tetrabutyl urea 75.09
    diisobutyl methanol 109.83
    2-phenylethanol 155.48
    styrene 102.96
    dioctyl adipate 118.44
    dimethyl sulfate 36.77
    ethyl butyrate 218.63
    methyl lactate 42.13
    butyl lactate 124.96
    diethyl carbonate 103.07
    propanediol butyl ether 127.78
    triethyl orthoformate 205.19
    p-tert-butyltoluene 75.91
    methyl 4-tert-butylbenzoate 159.19
    morpholine 805.72
    tert-butylamine 237.2
    n-dodecanol 40.54
    dimethoxymethane 401.59
    ethylene carbonate 78.32
    cyrene 88.31
    2-ethoxyethyl acetate 362.05
    2-ethylhexyl acetate 263.55
    1,2,4-trichlorobenzene 114.65
    4-methylpyridine 270.24
    dibutyl ether 222.45
    2,6-dimethyl-4-heptanol 109.83
    DEF 210.37
    dimethyl isosorbide 316.72
    tetrachloroethylene 154.19
    eugenol 133.79
    triacetin 176.32
    span 80 170.6
    1,4-butanediol 15.13
    1,1-dichloroethane 255.03
    2-methyl-1-pentanol 149.03
    methyl formate 14.9
    2-methyl-1-butanol 292.07
    n-decane 12.59
    butyronitrile 116.95
    3,7-dimethyl-1-octanol 128.03
    1-chlorooctane 60.54
    1-chlorotetradecane 17.77
    n-nonane 11.01
    undecane 7.44
    tert-butylcyclohexane 20.53
    cyclooctane 23.33
    cyclopentanol 118.83
    tetrahydropyran 1140.44
    tert-amyl methyl ether 362.25
    2,5,8-trioxanonane 409.9
    1-hexene 106.79
    2-isopropoxyethanol 191.96
    2,2,2-trifluoroethanol 9.61
    methyl butyrate 150.1

    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