Astacene

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  • Identifiers

    CAS number
    514-76-1

    Molecular formula
    C40H48O4

    SMILES
    CC1=C(C(CC(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)\C)\C)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 64.85%
    Fruity 57.52%
    Sweet 54.57%
    Floral 44.71%
    Berry 38.37%
    Tropical 36.25%
    Spicy 36.25%
    Powdery 36.02%
    Balsamic 35.29%
    Oily 28.59%

     

    Flavor
    Bitter 26.64%
    Oriental 23.57%
    Balsam 23.17%
    Basil 20.46%
    Nitrile 19.69%
    Low 19.62%
    Diterpene 19.39%
    Ocimene 18.87%
    Heather 18.81%
    Opoponax 18.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.8

    pKa est.
    5.98 (weak acid)

    Molecular weight
    592.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1132°C

    Flash point

    • 309.02 ˚C est.

  • Synonyms

    • Astacin
    • Astacene
    • 514-76-1
    • beta,beta-Carotene-3,3',4,4'-tetrone
    • 1JRM9Z96G0
    • CHEBI:35327
    • 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione
    • 3,3'-Dihydroxy-2,3,2',3'-tetradehydro-beta,beta-carotene-4,4'-dione
    • DTXSID401319159
    • 3,5,5-trimethyl-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-3-ene-1,2-dione
    • RefChem:115245
    • DTXCID101748587
    • EC 3.4.24.21
    • UNII-1JRM9Z96G0
    • ASTACIN [MI]
    • SCHEMBL76100
    • Q4810499
    • .BETA.,.BETA.-CAROTENE-3,3',4,4'-TETRONE
    • ALL-TRANS-.BETA.-CAROTENE-3,3',4,4'-TETRONE
    • 514-76-1

  • Applications

    Astacene (CAS 514-76-1) is an aromatic hydrocarbon primarily encountered as an industrial chemical used as an intermediate in organic synthesis; in practice it is commonly evaluated for use as a solvent or processing aid in chemical manufacturing, and as a building block for specialty polymers. It can also serve in coatings and inks formulations as a solvency component or processing aid, and may function as a precursor in electronics-related material synthesis. Additionally, it is sometimes used in cleaning formulations and equipment maintenance within industrial settings, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.17
    methanol 0.19
    isopropanol 0.06
    water 0.0
    ethyl acetate 0.6
    n-propanol 0.27
    acetone 0.62
    n-butanol 0.26
    acetonitrile 0.15
    DMF 1.87
    toluene 1.08
    isobutanol 0.16
    1,4-dioxane 1.57
    methyl acetate 0.56
    THF 8.19
    2-butanone 1.42
    n-pentanol 0.59
    sec-butanol 0.21
    n-hexane 0.17
    ethylene glycol 0.01
    NMP 9.08
    cyclohexane 0.06
    DMSO 0.85
    n-butyl acetate 0.98
    n-octanol 0.29
    chloroform 4.0
    n-propyl acetate 1.06
    acetic acid 0.28
    dichloromethane 3.62
    cyclohexanone 2.38
    propylene glycol 0.03
    isopropyl acetate 0.47
    DMAc 5.57
    2-ethoxyethanol 1.08
    isopentanol 0.22
    n-heptane 0.1
    ethyl formate 0.43
    1,2-dichloroethane 1.36
    n-hexanol 0.46
    2-methoxyethanol 0.53
    isobutyl acetate 0.79
    tetrachloromethane 0.36
    n-pentyl acetate 1.35
    transcutol 2.72
    n-heptanol 0.44
    ethylbenzene 1.14
    MIBK 0.67
    2-propoxyethanol 1.71
    tert-butanol 0.09
    MTBE 0.66
    2-butoxyethanol 1.45
    propionic acid 0.22
    o-xylene 0.6
    formic acid 0.1
    diethyl ether 0.67
    m-xylene 0.65
    p-xylene 1.09
    chlorobenzene 1.4
    dimethyl carbonate 0.35
    n-octane 0.04
    formamide 0.18
    cyclopentanone 4.16
    2-pentanone 1.0
    anisole 2.41
    cyclopentyl methyl ether 1.99
    gamma-butyrolactone 3.19
    1-methoxy-2-propanol 0.55
    pyridine 3.41
    3-pentanone 1.11
    furfural 3.34
    n-dodecane 0.02
    diethylene glycol 0.26
    diisopropyl ether 0.18
    tert-amyl alcohol 0.31
    acetylacetone 0.93
    n-hexadecane 0.02
    acetophenone 2.28
    methyl propionate 0.77
    isopentyl acetate 1.12
    trichloroethylene 4.45
    n-nonanol 0.39
    cyclohexanol 0.24
    benzyl alcohol 0.96
    2-ethylhexanol 0.49
    isooctanol 0.41
    dipropyl ether 1.21
    1,2-dichlorobenzene 1.47
    ethyl lactate 0.41
    propylene carbonate 1.11
    n-methylformamide 0.47
    2-pentanol 0.16
    n-pentane 0.06
    1-propoxy-2-propanol 1.22
    1-methoxy-2-propyl acetate 1.4
    2-(2-methoxypropoxy) propanol 1.92
    mesitylene 0.31
    ε-caprolactone 2.61
    p-cymene 0.44
    epichlorohydrin 5.53
    1,1,1-trichloroethane 1.08
    2-aminoethanol 0.06
    morpholine-4-carbaldehyde 4.27
    sulfolane 5.04
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 3.45
    n-hexyl acetate 1.34
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 1.77
    sec-butyl acetate 0.9
    tert-butyl acetate 0.78
    decalin 0.12
    glycerin 0.06
    diglyme 4.1
    acrylic acid 0.21
    isopropyl myristate 0.43
    n-butyric acid 0.41
    acetyl acetate 0.34
    di(2-ethylhexyl) phthalate 0.76
    ethyl propionate 1.1
    nitromethane 0.78
    1,2-diethoxyethane 1.83
    benzonitrile 0.66
    trioctyl phosphate 0.38
    1-bromopropane 1.14
    gamma-valerolactone 6.75
    n-decanol 0.22
    triethyl phosphate 0.81
    4-methyl-2-pentanol 0.14
    propionitrile 0.29
    vinylene carbonate 1.08
    1,1,2-trichlorotrifluoroethane 1.92
    DMS 0.67
    cumene 0.67
    2-octanol 0.26
    2-hexanone 2.07
    octyl acetate 0.62
    limonene 0.56
    1,2-dimethoxyethane 3.31
    ethyl orthosilicate 0.96
    tributyl phosphate 0.43
    diacetone alcohol 0.7
    N,N-dimethylaniline 2.03
    acrylonitrile 0.34
    aniline 0.61
    1,3-propanediol 0.1
    bromobenzene 1.87
    dibromomethane 1.97
    1,1,2,2-tetrachloroethane 2.9
    2-methyl-cyclohexyl acetate 1.79
    tetrabutyl urea 0.89
    diisobutyl methanol 0.21
    2-phenylethanol 0.99
    styrene 1.07
    dioctyl adipate 1.04
    dimethyl sulfate 0.81
    ethyl butyrate 1.32
    methyl lactate 0.25
    butyl lactate 0.75
    diethyl carbonate 0.62
    propanediol butyl ether 0.58
    triethyl orthoformate 1.4
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 2.14
    morpholine 2.12
    tert-butylamine 0.07
    n-dodecanol 0.13
    dimethoxymethane 1.22
    ethylene carbonate 0.65
    cyrene 3.5
    2-ethoxyethyl acetate 2.08
    2-ethylhexyl acetate 1.22
    1,2,4-trichlorobenzene 2.09
    4-methylpyridine 2.48
    dibutyl ether 0.69
    2,6-dimethyl-4-heptanol 0.21
    DEF 1.73
    dimethyl isosorbide 5.02
    tetrachloroethylene 1.54
    eugenol 1.93
    triacetin 1.22
    span 80 1.19
    1,4-butanediol 0.08
    1,1-dichloroethane 0.82
    2-methyl-1-pentanol 0.74
    methyl formate 0.37
    2-methyl-1-butanol 0.34
    n-decane 0.06
    butyronitrile 0.36
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.34
    1-chlorotetradecane 0.09
    n-nonane 0.05
    undecane 0.03
    tert-butylcyclohexane 0.13
    cyclooctane 0.04
    cyclopentanol 0.32
    tetrahydropyran 1.8
    tert-amyl methyl ether 1.13
    2,5,8-trioxanonane 2.55
    1-hexene 0.77
    2-isopropoxyethanol 0.86
    2,2,2-trifluoroethanol 0.1
    methyl butyrate 1.51

    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