3-[2,3-Dihydroxy-5-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)phenyl]-5-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)benzene-1,2-diol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    140872-94-2

    Molecular formula
    C42H58O4

    SMILES
    CC(=CCCC(=CCCC(C)(C=C)C1=CC(=C(C(=C1)O)O)C2=C(C(=CC(=C2)C(C)(CCC=C(C)CCC=C(C)C)C=C)O)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 46.02%
    Fruity 35.28%
    Balsamic 34.41%
    Floral 33.72%
    Spicy 29.32%
    Waxy 25.58%
    Odorless 25.43%
    Dry 24.64%
    Fresh 24.24%
    Sweet 22.84%

     

    Flavor
    Woody 44.1%
    Wood 32.57%
    Balsam 28.71%
    Herbal 27.75%
    Bitter 22.95%
    Spice 22.85%
    Balsamic 21.92%
    Diterpene 21.82%
    Oriental 21.05%
    Low 21.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    13.7

    pKa est.
    9.38 (weak base)

    Molecular weight
    626.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    807°C

    Flash point

    • 266.33 ˚C est.

  • Synonyms

    • 140872-94-2
    • DTXSID301127222
    • 5,5'-Bis(1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl)[1,1'-biphenyl]-2,2',3,3'-tetrol
    • 5,5'-Bis(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)[1,1'-biphenyl]-2,2',3,3'-tetrol
    • 5,5a(2)-Bis(1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl)[1,1a(2)-biphenyl]-2,2a(2),3,3a(2)-tetrol
    • 140872-94-2

  • Applications

    The compound 3-[2,3-Dihydroxy-5-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)phenyl]-5-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)benzene-1,2-diol (CAS 140872-94-2) is typically used as an intermediate and as a polyphenol-like fragment in chemical synthesis. In perfumery and cosmetics it can serve as a fragrance component or fixative and as an antioxidant/stabilizer in formulations. In polymer and coating applications it is investigated as a stabilizer or processing additive to improve aging resistance. In research and development contexts it is employed as a building block for polyphenolic compounds and related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.09
    methanol 2.38
    isopropanol 1.53
    water 0.0
    ethyl acetate 11.95
    n-propanol 3.29
    acetone 6.02
    n-butanol 2.9
    acetonitrile 1.0
    DMF 24.85
    toluene 6.11
    isobutanol 1.9
    1,4-dioxane 14.58
    methyl acetate 9.07
    THF 67.49
    2-butanone 12.96
    n-pentanol 3.07
    sec-butanol 3.54
    n-hexane 0.44
    ethylene glycol 0.19
    NMP 54.1
    cyclohexane 0.32
    DMSO 14.68
    n-butyl acetate 6.96
    n-octanol 2.04
    chloroform 29.25
    n-propyl acetate 7.58
    acetic acid 7.45
    dichloromethane 19.14
    cyclohexanone 14.86
    propylene glycol 0.97
    isopropyl acetate 9.23
    DMAc 66.01
    2-ethoxyethanol 9.88
    isopentanol 2.44
    n-heptane 0.38
    ethyl formate 3.44
    1,2-dichloroethane 8.29
    n-hexanol 2.56
    2-methoxyethanol 11.43
    isobutyl acetate 4.76
    tetrachloromethane 2.93
    n-pentyl acetate 9.68
    transcutol 41.33
    n-heptanol 2.48
    ethylbenzene 3.7
    MIBK 5.69
    2-propoxyethanol 13.89
    tert-butanol 2.42
    MTBE 9.49
    2-butoxyethanol 10.08
    propionic acid 5.02
    o-xylene 4.09
    formic acid 1.64
    diethyl ether 6.96
    m-xylene 4.02
    p-xylene 3.68
    chlorobenzene 6.54
    dimethyl carbonate 9.29
    n-octane 0.17
    formamide 2.98
    cyclopentanone 26.24
    2-pentanone 10.62
    anisole 12.6
    cyclopentyl methyl ether 19.54
    gamma-butyrolactone 29.63
    1-methoxy-2-propanol 14.99
    pyridine 16.76
    3-pentanone 10.62
    furfural 19.94
    n-dodecane 0.09
    diethylene glycol 3.26
    diisopropyl ether 2.08
    tert-amyl alcohol 5.87
    acetylacetone 14.87
    n-hexadecane 0.1
    acetophenone 11.66
    methyl propionate 14.59
    isopentyl acetate 7.28
    trichloroethylene 35.02
    n-nonanol 2.61
    cyclohexanol 2.8
    benzyl alcohol 5.2
    2-ethylhexanol 2.51
    isooctanol 2.45
    dipropyl ether 7.33
    1,2-dichlorobenzene 7.54
    ethyl lactate 5.63
    propylene carbonate 12.87
    n-methylformamide 5.66
    2-pentanol 2.8
    n-pentane 0.31
    1-propoxy-2-propanol 12.88
    1-methoxy-2-propyl acetate 19.09
    2-(2-methoxypropoxy) propanol 15.57
    mesitylene 1.96
    ε-caprolactone 23.32
    p-cymene 1.84
    epichlorohydrin 41.44
    1,1,1-trichloroethane 11.3
    2-aminoethanol 1.02
    morpholine-4-carbaldehyde 41.55
    sulfolane 42.63
    2,2,4-trimethylpentane 0.46
    2-methyltetrahydrofuran 24.66
    n-hexyl acetate 10.05
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 16.0
    sec-butyl acetate 8.14
    tert-butyl acetate 13.62
    decalin 0.41
    glycerin 2.09
    diglyme 34.11
    acrylic acid 4.99
    isopropyl myristate 2.95
    n-butyric acid 9.36
    acetyl acetate 7.42
    di(2-ethylhexyl) phthalate 3.94
    ethyl propionate 10.74
    nitromethane 14.47
    1,2-diethoxyethane 12.68
    benzonitrile 2.67
    trioctyl phosphate 2.46
    1-bromopropane 6.47
    gamma-valerolactone 51.66
    n-decanol 1.47
    triethyl phosphate 5.89
    4-methyl-2-pentanol 1.96
    propionitrile 1.96
    vinylene carbonate 10.94
    1,1,2-trichlorotrifluoroethane 33.5
    DMS 10.37
    cumene 2.3
    2-octanol 1.98
    2-hexanone 8.21
    octyl acetate 4.14
    limonene 2.67
    1,2-dimethoxyethane 21.05
    ethyl orthosilicate 6.72
    tributyl phosphate 2.91
    diacetone alcohol 13.52
    N,N-dimethylaniline 10.47
    acrylonitrile 2.56
    aniline 6.3
    1,3-propanediol 2.14
    bromobenzene 7.63
    dibromomethane 9.79
    1,1,2,2-tetrachloroethane 28.73
    2-methyl-cyclohexyl acetate 8.04
    tetrabutyl urea 4.58
    diisobutyl methanol 1.74
    2-phenylethanol 5.13
    styrene 3.83
    dioctyl adipate 6.53
    dimethyl sulfate 21.71
    ethyl butyrate 8.12
    methyl lactate 8.77
    butyl lactate 8.89
    diethyl carbonate 4.65
    propanediol butyl ether 7.09
    triethyl orthoformate 9.88
    p-tert-butyltoluene 2.23
    methyl 4-tert-butylbenzoate 15.58
    morpholine 21.87
    tert-butylamine 1.32
    n-dodecanol 0.87
    dimethoxymethane 23.16
    ethylene carbonate 7.38
    cyrene 17.67
    2-ethoxyethyl acetate 19.18
    2-ethylhexyl acetate 6.6
    1,2,4-trichlorobenzene 13.19
    4-methylpyridine 14.39
    dibutyl ether 4.01
    2,6-dimethyl-4-heptanol 1.74
    DEF 19.08
    dimethyl isosorbide 29.64
    tetrachloroethylene 13.04
    eugenol 11.69
    triacetin 14.93
    span 80 12.68
    1,4-butanediol 0.8
    1,1-dichloroethane 8.69
    2-methyl-1-pentanol 3.75
    methyl formate 4.31
    2-methyl-1-butanol 3.57
    n-decane 0.23
    butyronitrile 1.96
    3,7-dimethyl-1-octanol 2.24
    1-chlorooctane 1.6
    1-chlorotetradecane 0.4
    n-nonane 0.19
    undecane 0.13
    tert-butylcyclohexane 0.48
    cyclooctane 0.21
    cyclopentanol 3.66
    tetrahydropyran 13.91
    tert-amyl methyl ether 12.58
    2,5,8-trioxanonane 20.52
    1-hexene 1.98
    2-isopropoxyethanol 7.26
    2,2,2-trifluoroethanol 2.61
    methyl butyrate 12.03

    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