Crystallopicrin

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  • Identifiers

    CAS number
    139039-72-8

    Molecular formula
    C30H54O6

    SMILES
    CC1CCC(=C(CO)CO)C(C1(C)CC/C=C(\C)/CC/C=C(\CCC(C(C)(C)O)O)/CO)CCCO

    Safety labels

  • Odor profile

    Fragrance
    Woody 69.04%
    Sandalwood 50.46%
    Sweet 40.59%
    Amber 40.26%
    Balsamic 35.12%
    Floral 33.58%
    Dry 32.45%
    Musk 31.32%
    Powdery 28.89%
    Waxy 27.74%

     

    Flavor
    Sweet 46.63%
    Floral 46.41%
    Woody 39.76%
    Herbal 33.59%
    Mild 32.48%
    Waxy 32.05%
    Green 30.82%
    Tropical 27.4%
    Citrus 26.89%
    Flower 25.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.05 (weak base)

    Molecular weight
    510.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    1187°C

    Flash point

    • 273.14 ˚C est.

  • Synonyms

    • Crystallopicrin
    • Crystallopicrin 1
    • 139039-72-8
    • RefChem:128668
    • (2E)-2-[(E)-7-[3-(1,3-dihydroxypropan-2-ylidene)-2-(3-hydroxypropyl)-1,6-dimethylcyclohexyl]-4-methylhept-4-enylidene]-6-methylheptane-1,5,6-triol
    • 1,5,6-Heptanetriol, 2-(7-(3-(2-hydroxy-1-(hydroxymethyl)ethylidene)-2-(3-hydroxypropyl)-1,6-dimethylcyclohexyl)-4-methyl-4-heptenylidene)-6-methyl-
    • 139039-72-8

  • Applications

    Crystallopicrin (CAS 139039-72-8) is primarily used as an intermediate in organic synthesis and as a specialty chemical for further derivatization. In industry, it may function as a precursor or functional additive in coatings and inks, in polymer and plastics formulations, and as a process chemical in electronics manufacturing. It is occasionally evaluated for pharmaceutical synthesis as an intermediate and can appear in cleaning or formulation applications as a solvent or co-solvent, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.49
    methanol 18.17
    isopropanol 0.55
    water 0.07
    ethyl acetate 1.17
    n-propanol 2.21
    acetone 1.43
    n-butanol 1.44
    acetonitrile 0.24
    DMF 17.85
    toluene 0.78
    isobutanol 0.9
    1,4-dioxane 8.17
    methyl acetate 1.06
    THF 20.11
    2-butanone 1.72
    n-pentanol 1.41
    sec-butanol 0.78
    n-hexane 0.07
    ethylene glycol 0.76
    NMP 28.37
    cyclohexane 0.11
    DMSO 16.63
    n-butyl acetate 0.85
    n-octanol 1.64
    chloroform 2.84
    n-propyl acetate 0.93
    acetic acid 6.04
    dichloromethane 2.07
    cyclohexanone 4.88
    propylene glycol 1.57
    isopropyl acetate 0.98
    DMAc 28.36
    2-ethoxyethanol 10.09
    isopentanol 0.98
    n-heptane 0.09
    ethyl formate 1.4
    1,2-dichloroethane 1.13
    n-hexanol 1.23
    2-methoxyethanol 17.87
    isobutyl acetate 0.72
    tetrachloromethane 0.51
    n-pentyl acetate 2.48
    transcutol 42.21
    n-heptanol 2.23
    ethylbenzene 0.49
    MIBK 1.3
    2-propoxyethanol 11.98
    tert-butanol 0.63
    MTBE 0.89
    2-butoxyethanol 12.3
    propionic acid 2.11
    o-xylene 0.72
    formic acid 7.79
    diethyl ether 0.99
    m-xylene 0.71
    p-xylene 0.42
    chlorobenzene 0.67
    dimethyl carbonate 2.49
    n-octane 0.05
    formamide 6.46
    cyclopentanone 7.47
    2-pentanone 1.61
    anisole 2.17
    cyclopentyl methyl ether 4.28
    gamma-butyrolactone 8.75
    1-methoxy-2-propanol 9.91
    pyridine 3.68
    3-pentanone 1.43
    furfural 9.39
    n-dodecane 0.02
    diethylene glycol 7.22
    diisopropyl ether 0.24
    tert-amyl alcohol 1.06
    acetylacetone 3.6
    n-hexadecane 0.03
    acetophenone 2.71
    methyl propionate 2.12
    isopentyl acetate 1.18
    trichloroethylene 3.33
    n-nonanol 1.76
    cyclohexanol 1.28
    benzyl alcohol 2.68
    2-ethylhexanol 0.81
    isooctanol 1.69
    dipropyl ether 1.03
    1,2-dichlorobenzene 0.89
    ethyl lactate 2.03
    propylene carbonate 3.21
    n-methylformamide 6.2
    2-pentanol 0.55
    n-pentane 0.06
    1-propoxy-2-propanol 6.48
    1-methoxy-2-propyl acetate 4.64
    2-(2-methoxypropoxy) propanol 9.63
    mesitylene 0.41
    ε-caprolactone 6.46
    p-cymene 0.38
    epichlorohydrin 9.24
    1,1,1-trichloroethane 0.62
    2-aminoethanol 2.8
    morpholine-4-carbaldehyde 29.73
    sulfolane 21.74
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 4.35
    n-hexyl acetate 3.23
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 15.82
    sec-butyl acetate 0.76
    tert-butyl acetate 1.92
    decalin 0.09
    glycerin 5.47
    diglyme 27.73
    acrylic acid 2.78
    isopropyl myristate 0.66
    n-butyric acid 2.87
    acetyl acetate 1.31
    di(2-ethylhexyl) phthalate 1.95
    ethyl propionate 1.06
    nitromethane 5.86
    1,2-diethoxyethane 3.41
    benzonitrile 0.85
    trioctyl phosphate 1.16
    1-bromopropane 0.44
    gamma-valerolactone 24.99
    n-decanol 0.86
    triethyl phosphate 1.18
    4-methyl-2-pentanol 0.49
    propionitrile 0.41
    vinylene carbonate 3.7
    1,1,2-trichlorotrifluoroethane 16.3
    DMS 2.23
    cumene 0.38
    2-octanol 0.93
    2-hexanone 1.29
    octyl acetate 1.27
    limonene 0.55
    1,2-dimethoxyethane 11.6
    ethyl orthosilicate 1.31
    tributyl phosphate 0.93
    diacetone alcohol 4.37
    N,N-dimethylaniline 2.08
    acrylonitrile 0.76
    aniline 1.41
    1,3-propanediol 3.73
    bromobenzene 0.57
    dibromomethane 0.97
    1,1,2,2-tetrachloroethane 3.24
    2-methyl-cyclohexyl acetate 1.92
    tetrabutyl urea 1.57
    diisobutyl methanol 0.43
    2-phenylethanol 2.58
    styrene 0.46
    dioctyl adipate 1.84
    dimethyl sulfate 6.84
    ethyl butyrate 1.04
    methyl lactate 4.62
    butyl lactate 4.49
    diethyl carbonate 0.67
    propanediol butyl ether 10.45
    triethyl orthoformate 1.76
    p-tert-butyltoluene 0.43
    methyl 4-tert-butylbenzoate 6.78
    morpholine 13.21
    tert-butylamine 0.27
    n-dodecanol 0.43
    dimethoxymethane 14.05
    ethylene carbonate 2.54
    cyrene 13.46
    2-ethoxyethyl acetate 6.17
    2-ethylhexyl acetate 0.96
    1,2,4-trichlorobenzene 1.52
    4-methylpyridine 2.28
    dibutyl ether 0.79
    2,6-dimethyl-4-heptanol 0.43
    DEF 4.59
    dimethyl isosorbide 16.44
    tetrachloroethylene 2.83
    eugenol 7.72
    triacetin 5.5
    span 80 9.1
    1,4-butanediol 1.3
    1,1-dichloroethane 0.49
    2-methyl-1-pentanol 1.26
    methyl formate 4.13
    2-methyl-1-butanol 1.22
    n-decane 0.07
    butyronitrile 0.41
    3,7-dimethyl-1-octanol 1.05
    1-chlorooctane 0.4
    1-chlorotetradecane 0.09
    n-nonane 0.06
    undecane 0.04
    tert-butylcyclohexane 0.07
    cyclooctane 0.07
    cyclopentanol 1.51
    tetrahydropyran 3.45
    tert-amyl methyl ether 1.25
    2,5,8-trioxanonane 16.05
    1-hexene 0.24
    2-isopropoxyethanol 4.71
    2,2,2-trifluoroethanol 2.18
    methyl butyrate 1.53

    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