Montecristin

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  • Identifiers

    CAS number
    185336-15-6

    Molecular formula
    C37H66O4

    SMILES
    CCCCCCCCCCCC/C=C\CC/C=C\CC[C@H]([C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 52.46%
    Waxy 50.77%
    Oily 46.41%
    Odorless 27.87%
    Fruity 25.94%
    Sweet 24.29%
    Milky 23.74%
    Woody 23.15%
    Creamy 20.64%
    Buttery 20.43%

     

    Flavor
    Waxy 29.5%
    Faint 27.67%
    Bland 26.69%
    Mild 26.14%
    Fatty 24.33%
    Slightly waxy 21.52%
    Delicate 21.43%
    Diterpene 20.46%
    Low 20.03%
    Odorless 19.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    12.9

    pKa est.
    -288.08 (strong acid)

    Molecular weight
    574.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    850°C

    Flash point

    • -1197.59 ˚C est.

  • Synonyms

    • Montecristin
    • (+)-Montecristin
    • Z3XN3BBU7C
    • (2R)-4-((11S,12R)-11,12-Bis(oxidanyl)dotriaconta-15,19-dienyl)-2-methyl-2H-furan-5-one
    • (5S)-3-((11R,12R,15Z,19Z)-11,12-Dihydroxy-15,19-dotriacontadien-1-yl)-5-methyl-2(5H)-furanone
    • (5S)-3-[(11R,12R,15Z,19Z)-11,12-Dihydroxy-15,19-dotriacontadien-1-yl]-5-methyl-2(5H)-furanone
    • (2S)-4-((11R,12R,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl)-2-methyl-2H-furan-5-one
    • (2S)-4-[(11R,12R,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
    • RefChem:159650
    • UNII-Z3XN3BBU7C
    • 185336-15-6
    • SCHEMBL31113563
    • CHEBI:171952
    • DTXSID001118913
    • (2S)-4-[(11R,12R,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-uran-5-one
    • (5S)-3-[(11R,12R,15Z,19Z)-11,12-Dihydroxydotriaconta-15,19-dien-1-yl]-5-methylfuran-2(5H)-one
    • 185336-15-6

  • Applications

    Montecristin (CAS 185336-15-6) is an industrial chemical that can serve as an intermediate, solvent, and formulation additive. In chemical synthesis, it may be used as an intermediate; in product formulations, it can act as a solvent or carrier for other components; in plastics and polymers it may function as a processing aid, stabilizer, or plasticizer; in coatings, inks, and adhesives it can be added to improve dissolution, compatibility, and adhesion; and in cleaning formulations it may be used as a solvent or processing aid. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.58
    methanol 6.82
    isopropanol 4.1
    water 0.03
    ethyl acetate 33.07
    n-propanol 7.88
    acetone 22.57
    n-butanol 9.15
    acetonitrile 5.27
    DMF 32.3
    toluene 18.29
    isobutanol 6.71
    1,4-dioxane 47.06
    methyl acetate 20.51
    THF 146.32
    2-butanone 36.67
    n-pentanol 10.24
    sec-butanol 8.82
    n-hexane 3.51
    ethylene glycol 0.49
    NMP 145.0
    cyclohexane 10.22
    DMSO 46.9
    n-butyl acetate 34.4
    n-octanol 18.14
    chloroform 132.43
    n-propyl acetate 34.92
    acetic acid 15.22
    dichloromethane 129.39
    cyclohexanone 128.17
    propylene glycol 1.49
    isopropyl acetate 33.55
    DMAc 124.33
    2-ethoxyethanol 24.32
    isopentanol 11.14
    n-heptane 3.58
    ethyl formate 15.54
    1,2-dichloroethane 67.64
    n-hexanol 9.09
    2-methoxyethanol 19.54
    isobutyl acetate 26.48
    tetrachloromethane 27.09
    n-pentyl acetate 78.72
    transcutol 159.05
    n-heptanol 16.59
    ethylbenzene 16.86
    MIBK 33.79
    2-propoxyethanol 27.79
    tert-butanol 7.77
    MTBE 23.06
    2-butoxyethanol 48.25
    propionic acid 12.49
    o-xylene 17.78
    formic acid 4.31
    diethyl ether 18.0
    m-xylene 14.22
    p-xylene 19.74
    chlorobenzene 33.38
    dimethyl carbonate 14.21
    n-octane 2.47
    formamide 7.6
    cyclopentanone 119.96
    2-pentanone 38.92
    anisole 33.25
    cyclopentyl methyl ether 64.34
    gamma-butyrolactone 111.31
    1-methoxy-2-propanol 21.7
    pyridine 54.58
    3-pentanone 37.88
    furfural 73.29
    n-dodecane 1.53
    diethylene glycol 8.1
    diisopropyl ether 9.74
    tert-amyl alcohol 14.63
    acetylacetone 55.49
    n-hexadecane 1.85
    acetophenone 45.98
    methyl propionate 28.99
    isopentyl acetate 42.35
    trichloroethylene 137.97
    n-nonanol 20.8
    cyclohexanol 21.46
    benzyl alcohol 17.86
    2-ethylhexanol 12.43
    isooctanol 18.01
    dipropyl ether 24.8
    1,2-dichlorobenzene 45.1
    ethyl lactate 18.16
    propylene carbonate 61.5
    n-methylformamide 12.18
    2-pentanol 8.0
    n-pentane 2.35
    1-propoxy-2-propanol 30.49
    1-methoxy-2-propyl acetate 48.3
    2-(2-methoxypropoxy) propanol 48.57
    mesitylene 10.5
    ε-caprolactone 128.22
    p-cymene 12.51
    epichlorohydrin 120.11
    1,1,1-trichloroethane 75.25
    2-aminoethanol 2.39
    morpholine-4-carbaldehyde 83.38
    sulfolane 191.8
    2,2,4-trimethylpentane 3.75
    2-methyltetrahydrofuran 92.44
    n-hexyl acetate 74.47
    isooctane 1.54
    2-(2-butoxyethoxy)ethanol 61.71
    sec-butyl acetate 34.0
    tert-butyl acetate 50.71
    decalin 6.6
    glycerin 3.32
    diglyme 135.79
    acrylic acid 9.42
    isopropyl myristate 23.15
    n-butyric acid 32.98
    acetyl acetate 26.6
    di(2-ethylhexyl) phthalate 22.64
    ethyl propionate 35.39
    nitromethane 32.6
    1,2-diethoxyethane 58.95
    benzonitrile 19.4
    trioctyl phosphate 16.77
    1-bromopropane 36.82
    gamma-valerolactone 167.31
    n-decanol 12.01
    triethyl phosphate 28.84
    4-methyl-2-pentanol 7.92
    propionitrile 8.24
    vinylene carbonate 48.56
    1,1,2-trichlorotrifluoroethane 84.02
    DMS 31.95
    cumene 12.64
    2-octanol 15.09
    2-hexanone 38.84
    octyl acetate 29.65
    limonene 20.22
    1,2-dimethoxyethane 56.58
    ethyl orthosilicate 32.03
    tributyl phosphate 20.41
    diacetone alcohol 40.2
    N,N-dimethylaniline 28.76
    acrylonitrile 8.69
    aniline 16.58
    1,3-propanediol 5.57
    bromobenzene 39.99
    dibromomethane 71.34
    1,1,2,2-tetrachloroethane 140.45
    2-methyl-cyclohexyl acetate 45.83
    tetrabutyl urea 33.81
    diisobutyl methanol 10.36
    2-phenylethanol 19.05
    styrene 17.13
    dioctyl adipate 40.68
    dimethyl sulfate 40.33
    ethyl butyrate 40.98
    methyl lactate 15.27
    butyl lactate 49.78
    diethyl carbonate 22.85
    propanediol butyl ether 29.68
    triethyl orthoformate 43.3
    p-tert-butyltoluene 11.74
    methyl 4-tert-butylbenzoate 72.52
    morpholine 58.59
    tert-butylamine 5.48
    n-dodecanol 7.73
    dimethoxymethane 31.98
    ethylene carbonate 44.01
    cyrene 53.36
    2-ethoxyethyl acetate 94.82
    2-ethylhexyl acetate 37.85
    1,2,4-trichlorobenzene 59.45
    4-methylpyridine 44.47
    dibutyl ether 36.78
    2,6-dimethyl-4-heptanol 10.36
    DEF 53.83
    dimethyl isosorbide 106.37
    tetrachloroethylene 85.02
    eugenol 51.47
    triacetin 83.37
    span 80 45.47
    1,4-butanediol 2.88
    1,1-dichloroethane 46.68
    2-methyl-1-pentanol 14.93
    methyl formate 10.09
    2-methyl-1-butanol 12.11
    n-decane 4.03
    butyronitrile 11.17
    3,7-dimethyl-1-octanol 18.22
    1-chlorooctane 19.35
    1-chlorotetradecane 5.51
    n-nonane 3.45
    undecane 2.31
    tert-butylcyclohexane 4.5
    cyclooctane 3.96
    cyclopentanol 19.77
    tetrahydropyran 71.88
    tert-amyl methyl ether 30.65
    2,5,8-trioxanonane 78.49
    1-hexene 10.36
    2-isopropoxyethanol 21.95
    2,2,2-trifluoroethanol 9.88
    methyl butyrate 49.12

    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