3,4-Didehydro-1,1',2,2',7',8'-hexahydro-1'-hydroxy-1-methoxy-psi,psi-carotene

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  • Identifiers

    CAS number
    1191-20-4

    Molecular formula
    C41H62O2

    SMILES
    C/C(=C\CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C)/CCCC(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 54.84%
    Balsamic 54.14%
    Woody 52.06%
    Sweet 40.03%
    Oily 34.53%
    Tropical 29.54%
    Waxy 29.25%
    Green 29.1%
    Fresh 28.91%
    Herbal 27.32%

     

    Flavor
    Balsam 47.73%
    Balsamic 33.59%
    Citrus 32.44%
    Wood 30.69%
    Sweet 30.39%
    Oriental 27.09%
    Herbal 24.11%
    Diterpene 23.11%
    Wax 23.1%
    Herb 22.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    13.3

    pKa est.
    9.98 (weak base)

    Molecular weight
    586.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    721°C

    Flash point

    • 279.04 ˚C est.

  • Synonyms

    • Hydroxyspheroidene
    • DTXSID901147422
    • RefChem:910588
    • DTXCID501578996
    • (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-ol
    • 1'-Methoxy-3',4'-didehydro-1,2,7,8,1',2'-hexahydro-psi,psi-caroten-1-ol
    • 1191-20-4
    • 3,4-Didehydro-1,1',2,2',7',8'-hexahydro-1'-hydroxy-1-methoxy-psi,psi-carotene
    • OH-Spheroidene
    • SCHEMBL2837836
    • CHEBI:80162
    • LMPR01070150
    • Q27149273
    • (3'E)-1'-Methoxy-3',4'-didehydro-1,1',2,2',7,8-hexahydro-psi,psi-caroten-1-ol
    • 3,4-Didehydro-1,1a(2),2,2a(2),7a(2),8a(2)-hexahydro-1a(2)-hydroxy-1-methoxy-I,I-carotene
    • 1191-20-4

  • Applications

    3,4-Didehydro-1,1',2,2',7',8'-hexahydro-1'-hydroxy-1-methoxy-psi,psi-carotene (CAS 1191-20-4) is a carotenoid derivative that is primarily used as a colorant in cosmetics and personal care, and as a pigment for coatings, paints and plastics. It is often considered an intermediate in the synthesis of other carotenoid derivatives and may function as a stabilizer or antioxidant in polymer formulations. The compound may also serve as a pigmenting component for printing inks and coatings in industrial manufacturing, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.85
    methanol 1.18
    isopropanol 0.18
    water 0.0
    ethyl acetate 3.3
    n-propanol 0.92
    acetone 0.9
    n-butanol 0.98
    acetonitrile 0.3
    DMF 2.06
    toluene 4.35
    isobutanol 0.47
    1,4-dioxane 5.88
    methyl acetate 1.64
    THF 15.26
    2-butanone 2.92
    n-pentanol 1.46
    sec-butanol 0.63
    n-hexane 0.82
    ethylene glycol 0.03
    NMP 8.87
    cyclohexane 0.81
    DMSO 1.69
    n-butyl acetate 5.09
    n-octanol 1.51
    chloroform 21.99
    n-propyl acetate 4.72
    acetic acid 1.1
    dichloromethane 18.03
    cyclohexanone 7.1
    propylene glycol 0.09
    isopropyl acetate 2.59
    DMAc 10.58
    2-ethoxyethanol 3.7
    isopentanol 0.82
    n-heptane 0.85
    ethyl formate 1.42
    1,2-dichloroethane 5.27
    n-hexanol 1.36
    2-methoxyethanol 2.05
    isobutyl acetate 4.09
    tetrachloromethane 1.82
    n-pentyl acetate 5.75
    transcutol 31.71
    n-heptanol 1.57
    ethylbenzene 4.62
    MIBK 2.33
    2-propoxyethanol 5.0
    tert-butanol 0.26
    MTBE 2.74
    2-butoxyethanol 5.57
    propionic acid 0.78
    o-xylene 2.71
    formic acid 0.4
    diethyl ether 3.2
    m-xylene 2.74
    p-xylene 3.61
    chlorobenzene 4.69
    dimethyl carbonate 0.99
    n-octane 0.32
    formamide 0.48
    cyclopentanone 5.57
    2-pentanone 2.49
    anisole 9.73
    cyclopentyl methyl ether 7.01
    gamma-butyrolactone 5.9
    1-methoxy-2-propanol 1.79
    pyridine 7.26
    3-pentanone 3.35
    furfural 6.62
    n-dodecane 0.2
    diethylene glycol 0.85
    diisopropyl ether 1.02
    tert-amyl alcohol 1.01
    acetylacetone 2.95
    n-hexadecane 0.23
    acetophenone 8.03
    methyl propionate 2.72
    isopentyl acetate 6.09
    trichloroethylene 15.69
    n-nonanol 2.1
    cyclohexanol 1.15
    benzyl alcohol 2.38
    2-ethylhexanol 2.26
    isooctanol 1.79
    dipropyl ether 7.09
    1,2-dichlorobenzene 6.6
    ethyl lactate 1.67
    propylene carbonate 3.83
    n-methylformamide 0.83
    2-pentanol 0.51
    n-pentane 0.33
    1-propoxy-2-propanol 4.29
    1-methoxy-2-propyl acetate 8.23
    2-(2-methoxypropoxy) propanol 11.82
    mesitylene 1.55
    ε-caprolactone 10.27
    p-cymene 2.64
    epichlorohydrin 11.76
    1,1,1-trichloroethane 4.65
    2-aminoethanol 0.18
    morpholine-4-carbaldehyde 10.06
    sulfolane 7.76
    2,2,4-trimethylpentane 0.61
    2-methyltetrahydrofuran 9.66
    n-hexyl acetate 6.76
    isooctane 0.22
    2-(2-butoxyethoxy)ethanol 11.86
    sec-butyl acetate 5.22
    tert-butyl acetate 4.8
    decalin 1.17
    glycerin 0.2
    diglyme 29.85
    acrylic acid 0.57
    isopropyl myristate 3.12
    n-butyric acid 2.16
    acetyl acetate 2.12
    di(2-ethylhexyl) phthalate 3.58
    ethyl propionate 5.6
    nitromethane 1.79
    1,2-diethoxyethane 12.08
    benzonitrile 1.72
    trioctyl phosphate 1.53
    1-bromopropane 5.46
    gamma-valerolactone 14.8
    n-decanol 1.22
    triethyl phosphate 6.01
    4-methyl-2-pentanol 0.51
    propionitrile 0.65
    vinylene carbonate 3.59
    1,1,2-trichlorotrifluoroethane 6.62
    DMS 3.02
    cumene 2.95
    2-octanol 0.99
    2-hexanone 5.21
    octyl acetate 3.47
    limonene 3.81
    1,2-dimethoxyethane 12.05
    ethyl orthosilicate 8.15
    tributyl phosphate 2.22
    diacetone alcohol 2.6
    N,N-dimethylaniline 8.43
    acrylonitrile 0.64
    aniline 1.87
    1,3-propanediol 0.39
    bromobenzene 6.98
    dibromomethane 10.65
    1,1,2,2-tetrachloroethane 12.62
    2-methyl-cyclohexyl acetate 11.24
    tetrabutyl urea 3.85
    diisobutyl methanol 1.25
    2-phenylethanol 3.05
    styrene 4.04
    dioctyl adipate 7.1
    dimethyl sulfate 2.01
    ethyl butyrate 9.57
    methyl lactate 0.86
    butyl lactate 3.56
    diethyl carbonate 4.63
    propanediol butyl ether 2.66
    triethyl orthoformate 12.3
    p-tert-butyltoluene 2.29
    methyl 4-tert-butylbenzoate 11.01
    morpholine 7.43
    tert-butylamine 0.23
    n-dodecanol 0.76
    dimethoxymethane 3.69
    ethylene carbonate 2.63
    cyrene 9.14
    2-ethoxyethyl acetate 9.67
    2-ethylhexyl acetate 7.44
    1,2,4-trichlorobenzene 7.81
    4-methylpyridine 6.03
    dibutyl ether 5.96
    2,6-dimethyl-4-heptanol 1.25
    DEF 4.88
    dimethyl isosorbide 24.64
    tetrachloroethylene 7.19
    eugenol 6.83
    triacetin 9.33
    span 80 7.45
    1,4-butanediol 0.2
    1,1-dichloroethane 2.98
    2-methyl-1-pentanol 2.19
    methyl formate 0.67
    2-methyl-1-butanol 1.2
    n-decane 0.54
    butyronitrile 0.95
    3,7-dimethyl-1-octanol 1.86
    1-chlorooctane 2.3
    1-chlorotetradecane 0.69
    n-nonane 0.45
    undecane 0.3
    tert-butylcyclohexane 1.05
    cyclooctane 0.51
    cyclopentanol 0.77
    tetrahydropyran 7.95
    tert-amyl methyl ether 5.37
    2,5,8-trioxanonane 20.12
    1-hexene 2.53
    2-isopropoxyethanol 2.91
    2,2,2-trifluoroethanol 0.31
    methyl butyrate 6.73

    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