Crocetane

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  • Identifiers

    CAS number
    504-44-9

    Molecular formula
    C20H42

    SMILES
    CC(C)CCCC(C)CCCCC(C)CCCC(C)C

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  • Odor profile

    Fragrance
    Waxy 68.79%
    Oily 45.11%
    Green 35.31%
    Fresh 29.58%
    Woody 29.28%
    Herbal 28.94%
    Balsamic 28.61%
    Sweet 26.26%
    Fatty 25.89%
    Floral 25.32%

     

    Flavor
    Alkane 28.47%
    Waxy 24.22%
    Delicate 23.2%
    Bland 20.94%
    Leathery 20.34%
    Yeasty 20.12%
    Slightly waxy 19.84%
    Skunky 19.77%
    Oriental 19.73%
    Diterpene 19.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.9

    pKa est.
    9.21 (weak base)

    Molecular weight
    282.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 145.01 ˚C est.

  • Synonyms

    • 2,6,11,15-Tetramethylhexadecane
    • Crocetane
    • 504-44-9
    • DTXSID80964656
    • RefChem:128502
    • DTXCID701392348
    • 690-074-6
    • Hexadecane, 2,6,11,15-tetramethyl-
    • Hexadecane,2,6,11,15-tetramethyl-
    • S747NXV5QK
    • SCHEMBL2985725
    • 2,6,11,15-tetramethyl-hexadecane
    • DB-051777
    • 504-44-9

  • Applications

    Crocetane is primarily encountered in geochemical and analytical contexts rather than routine industrial use. In practice, it is commonly viewed as a non-polar hydrocarbon biomarker for archaeal and methane-oxidizing microbial communities in sediment studies, and it serves as a reference standard or calibration material in gas chromatography analyses of branched alkanes. It can be used as a marker or tracer in specialized laboratory research on hydrocarbon degradation, oxidation, and interfacial phenomena at the chemical interface. Additionally, crocetane may appear as an inert reference component to support measurement and evaluation workflows in formulations and materials testing, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 162.49
    methanol 37.87
    isopropanol 265.07
    water 0.0
    ethyl acetate 1525.78
    n-propanol 282.04
    acetone 593.94
    n-butanol 514.85
    acetonitrile 106.66
    DMF 241.17
    toluene 1319.73
    isobutanol 350.17
    1,4-dioxane 1747.8
    methyl acetate 542.1
    THF 4014.12
    2-butanone 1001.5
    n-pentanol 436.94
    sec-butanol 506.56
    n-hexane 2533.53
    ethylene glycol 3.27
    NMP 698.6
    cyclohexane 4925.44
    DMSO 283.84
    n-butyl acetate 4019.9
    n-octanol 697.68
    chloroform 1741.92
    n-propyl acetate 1487.3
    acetic acid 82.03
    dichloromethane 1412.99
    cyclohexanone 2486.18
    propylene glycol 18.12
    isopropyl acetate 1843.83
    DMAc 564.35
    2-ethoxyethanol 316.66
    isopentanol 742.39
    n-heptane 5191.33
    ethyl formate 253.66
    1,2-dichloroethane 1220.28
    n-hexanol 1062.57
    2-methoxyethanol 250.71
    isobutyl acetate 1474.89
    tetrachloromethane 700.82
    n-pentyl acetate 1934.73
    transcutol 2556.52
    n-heptanol 674.79
    ethylbenzene 973.28
    MIBK 1600.57
    2-propoxyethanol 883.0
    tert-butanol 768.64
    MTBE 3257.54
    2-butoxyethanol 715.57
    propionic acid 144.54
    o-xylene 983.39
    formic acid 4.13
    diethyl ether 2684.33
    m-xylene 1034.7
    p-xylene 1283.53
    chlorobenzene 891.54
    dimethyl carbonate 137.32
    n-octane 1150.56
    formamide 9.11
    cyclopentanone 1676.8
    2-pentanone 1521.33
    anisole 979.55
    cyclopentyl methyl ether 3538.17
    gamma-butyrolactone 1027.56
    1-methoxy-2-propanol 416.86
    pyridine 982.11
    3-pentanone 1315.14
    furfural 529.14
    n-dodecane 394.36
    diethylene glycol 133.86
    diisopropyl ether 2414.11
    tert-amyl alcohol 995.23
    acetylacetone 1157.47
    n-hexadecane 487.95
    acetophenone 793.78
    methyl propionate 679.52
    isopentyl acetate 4296.6
    trichloroethylene 1514.18
    n-nonanol 791.65
    cyclohexanol 1251.95
    benzyl alcohol 297.96
    2-ethylhexanol 2098.11
    isooctanol 886.25
    dipropyl ether 6783.05
    1,2-dichlorobenzene 883.91
    ethyl lactate 250.77
    propylene carbonate 789.76
    n-methylformamide 53.13
    2-pentanol 718.35
    n-pentane 1440.4
    1-propoxy-2-propanol 1588.67
    1-methoxy-2-propyl acetate 2332.65
    2-(2-methoxypropoxy) propanol 864.31
    mesitylene 998.52
    ε-caprolactone 1902.46
    p-cymene 1433.03
    epichlorohydrin 1406.36
    1,1,1-trichloroethane 2162.18
    2-aminoethanol 20.8
    morpholine-4-carbaldehyde 711.94
    sulfolane 1173.08
    2,2,4-trimethylpentane 901.93
    2-methyltetrahydrofuran 4097.16
    n-hexyl acetate 2100.22
    isooctane 804.36
    2-(2-butoxyethoxy)ethanol 1054.33
    sec-butyl acetate 1906.21
    tert-butyl acetate 2907.96
    decalin 1601.45
    glycerin 23.69
    diglyme 2402.5
    acrylic acid 56.03
    isopropyl myristate 1385.46
    n-butyric acid 621.55
    acetyl acetate 732.25
    di(2-ethylhexyl) phthalate 457.57
    ethyl propionate 1450.67
    nitromethane 149.19
    1,2-diethoxyethane 3599.95
    benzonitrile 415.94
    trioctyl phosphate 475.79
    1-bromopropane 2013.69
    gamma-valerolactone 1380.77
    n-decanol 596.18
    triethyl phosphate 1212.53
    4-methyl-2-pentanol 703.44
    propionitrile 253.31
    vinylene carbonate 400.57
    1,1,2-trichlorotrifluoroethane 443.81
    DMS 640.23
    cumene 797.08
    2-octanol 694.99
    2-hexanone 1579.14
    octyl acetate 1213.8
    limonene 3010.32
    1,2-dimethoxyethane 1428.56
    ethyl orthosilicate 1555.35
    tributyl phosphate 626.75
    diacetone alcohol 1186.54
    N,N-dimethylaniline 854.65
    acrylonitrile 126.6
    aniline 535.7
    1,3-propanediol 86.09
    bromobenzene 1259.21
    dibromomethane 1382.21
    1,1,2,2-tetrachloroethane 1766.95
    2-methyl-cyclohexyl acetate 2435.15
    tetrabutyl urea 837.55
    diisobutyl methanol 1906.91
    2-phenylethanol 607.96
    styrene 886.28
    dioctyl adipate 1276.81
    dimethyl sulfate 204.7
    ethyl butyrate 3749.49
    methyl lactate 130.92
    butyl lactate 695.9
    diethyl carbonate 1697.09
    propanediol butyl ether 316.32
    triethyl orthoformate 3252.27
    p-tert-butyltoluene 1514.99
    methyl 4-tert-butylbenzoate 1028.17
    morpholine 1779.91
    tert-butylamine 965.9
    n-dodecanol 493.9
    dimethoxymethane 512.69
    ethylene carbonate 528.44
    cyrene 442.47
    2-ethoxyethyl acetate 1504.45
    2-ethylhexyl acetate 4157.92
    1,2,4-trichlorobenzene 941.18
    4-methylpyridine 1184.36
    dibutyl ether 4439.91
    2,6-dimethyl-4-heptanol 1906.91
    DEF 1256.28
    dimethyl isosorbide 1698.13
    tetrachloroethylene 990.65
    eugenol 524.36
    triacetin 1169.21
    span 80 802.43
    1,4-butanediol 35.04
    1,1-dichloroethane 1345.03
    2-methyl-1-pentanol 692.55
    methyl formate 46.67
    2-methyl-1-butanol 648.95
    n-decane 921.17
    butyronitrile 559.43
    3,7-dimethyl-1-octanol 1250.98
    1-chlorooctane 1715.18
    1-chlorotetradecane 639.39
    n-nonane 1060.45
    undecane 558.3
    tert-butylcyclohexane 1429.93
    cyclooctane 2273.54
    cyclopentanol 738.94
    tetrahydropyran 4540.95
    tert-amyl methyl ether 2624.7
    2,5,8-trioxanonane 1334.33
    1-hexene 2500.23
    2-isopropoxyethanol 453.51
    2,2,2-trifluoroethanol 25.75
    methyl butyrate 1561.53

    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