5alpha-Cholestane

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  • Identifiers

    CAS number
    481-21-0

    Molecular formula
    C27H48

    SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 70.89%
    Waxy 48.23%
    Dry 36.21%
    Green 35.64%
    Amber 34.7%
    Balsamic 34.19%
    Spicy 31.65%
    Sandalwood 31.63%
    Oily 31.37%
    Herbal 31.32%

     

    Flavor
    Woody 26.69%
    Waxy 25.73%
    Wood 24.73%
    Fir needle 22.05%
    Spice 21.79%
    Old paper 20.5%
    Diterpene 19.93%
    Low 19.84%
    Sandalwood 19.83%
    Pine 19.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.1

    pKa est.
    8.67 (weak base)

    Molecular weight
    372.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    450°C

    Melting point expt.

    • 80 - 80.5 °C

    Flash point

    • 207.89 ˚C est.

  • Synonyms

    • 5alpha-Cholestane
    • 481-21-0
    • alpha-Cholestane
    • 5-alpha-Cholestane
    • (5alpha)-Cholestane
    • 28,29,30-Trinorlanostane
    • U260HWN305
    • CHEBI:35515
    • DTXSID20880725
    • NSC-224419
    • (5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
    • Cholestane, (5alpha)-
    • (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-((2R)-6-methylheptan-2-yl)tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecane
    • (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane
    • (5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene
    • RefChem:1073378
    • DTXCID201022087
    • 207-562-8
    • Cholestane
    • Cholestane (VAN)
    • Cholestane, (5.alpha.)-
    • .alpha.-Cholestane
    • MFCD00066412
    • 5.alpha.-Cholestane
    • C27H48
    • UNII-U260HWN305
    • (5?)-Cholestane
    • EINECS 207-562-8
    • 5 alpha -Cholestane
    • NSC 224419
    • 5-I+/--cholestane
    • (5alpha-)-Cholestane
    • 5alpha-Cholestane (8CI)
    • 5-.ALPHA.-CHOLESTANE
    • SCHEMBL288945
    • orb1299271
    • (5.ALPHA.)-CHOLESTANE
    • CHEMBL3138638
    • SCHEMBL22734469
    • MSK7508
    • 10,13-Dimethyl-17-(1',5'-dimethylhexyl)-hexadecahydrocyclopenta(a)phenanthrene
    • (5.ALPHA.)-CHOLESTANE [MI]
    • AKOS015841753
    • EBC-616019
    • FC20419
    • (1R,3aS,3bR,5aR,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthrene
    • AS-81472
    • PD126720
    • 5-alpha-Cholestane, >=97.0% (HPLC)
    • DB-242213
    • HY-133970
    • CS-0136119
    • G77790
    • (20R)-5?(H),14?(H),17?(H)-Cholestane
    • Q63395848
    • 5798975C-D64C-4C32-8E13-78DDCD9F8FF7
    • (20R)-5.ALPHA.(H),14.ALPHA.(H),17.ALPHA.(H)-CHOLESTANE
    • 5-alpha-Cholestane, certified reference material, 10 mg/mL in chloroform
    • (5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene
    • (5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
    • 481-21-0

  • Applications

    5alpha-Cholestane (CAS 481-21-0) is primarily used as an analytical reference material in the oil and gas and geochemical sectors. It is commonly employed as an internal standard and calibration reference for sterane analyses by GC-MS and GC-FID, enabling oil-source correlation and maturation assessment. In practice, laboratories use it to validate chromatographic separation of sterane fractions, to support method development and quality control, and to benchmark instrument performance. Its non-polar, saturated hydrocarbon structure also makes it a convenient reference compound for petroleum-related analytical methods and for studies of hydrocarbon distributions in crude oils and rock extracts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.02
    methanol 8.04
    isopropanol 56.73
    water 0.07
    ethyl acetate 248.1
    n-propanol 79.94
    acetone 171.02
    n-butanol 121.79
    acetonitrile 30.61
    DMF 95.35
    toluene 491.96
    isobutanol 82.56
    1,4-dioxane 437.06
    methyl acetate 106.8
    THF 954.87
    2-butanone 202.49
    n-pentanol 69.55
    sec-butanol 58.36
    n-hexane 73.15
    ethylene glycol 1.36
    NMP 196.77
    cyclohexane 233.92
    DMSO 45.9
    n-butyl acetate 400.0
    n-octanol 88.05
    chloroform 371.68
    n-propyl acetate 181.34
    acetic acid 25.01
    dichloromethane 315.14
    cyclohexanone 523.19
    propylene glycol 3.94
    isopropyl acetate 340.94
    DMAc 157.26
    2-ethoxyethanol 66.65
    isopentanol 150.1
    n-heptane 137.15
    ethyl formate 52.5
    1,2-dichloroethane 259.12
    n-hexanol 155.89
    2-methoxyethanol 70.93
    isobutyl acetate 214.74
    tetrachloromethane 128.8
    n-pentyl acetate 311.98
    transcutol 497.41
    n-heptanol 114.07
    ethylbenzene 166.85
    MIBK 327.33
    2-propoxyethanol 199.39
    tert-butanol 75.41
    MTBE 284.67
    2-butoxyethanol 167.58
    propionic acid 35.0
    o-xylene 245.42
    formic acid 2.92
    diethyl ether 424.03
    m-xylene 345.72
    p-xylene 204.09
    chlorobenzene 290.09
    dimethyl carbonate 75.67
    n-octane 38.75
    formamide 5.9
    cyclopentanone 474.02
    2-pentanone 327.82
    anisole 245.5
    cyclopentyl methyl ether 604.96
    gamma-butyrolactone 301.53
    1-methoxy-2-propanol 99.04
    pyridine 320.82
    3-pentanone 266.0
    furfural 179.52
    n-dodecane 18.96
    diethylene glycol 42.39
    diisopropyl ether 260.54
    tert-amyl alcohol 67.61
    acetylacetone 303.66
    n-hexadecane 23.67
    acetophenone 195.28
    methyl propionate 171.08
    isopentyl acetate 489.54
    trichloroethylene 384.11
    n-nonanol 100.98
    cyclohexanol 168.34
    benzyl alcohol 91.53
    2-ethylhexanol 185.99
    isooctanol 122.68
    dipropyl ether 534.85
    1,2-dichlorobenzene 263.06
    ethyl lactate 54.13
    propylene carbonate 189.09
    n-methylformamide 22.55
    2-pentanol 106.67
    n-pentane 101.44
    1-propoxy-2-propanol 240.18
    1-methoxy-2-propyl acetate 465.45
    2-(2-methoxypropoxy) propanol 165.49
    mesitylene 265.65
    ε-caprolactone 406.86
    p-cymene 201.55
    epichlorohydrin 342.96
    1,1,1-trichloroethane 323.99
    2-aminoethanol 6.75
    morpholine-4-carbaldehyde 227.75
    sulfolane 249.53
    2,2,4-trimethylpentane 51.12
    2-methyltetrahydrofuran 607.19
    n-hexyl acetate 325.05
    isooctane 58.47
    2-(2-butoxyethoxy)ethanol 214.66
    sec-butyl acetate 219.91
    tert-butyl acetate 446.29
    decalin 81.94
    glycerin 7.44
    diglyme 476.72
    acrylic acid 20.72
    isopropyl myristate 175.43
    n-butyric acid 134.65
    acetyl acetate 194.86
    di(2-ethylhexyl) phthalate 109.72
    ethyl propionate 198.29
    nitromethane 47.5
    1,2-diethoxyethane 421.44
    benzonitrile 123.06
    trioctyl phosphate 87.36
    1-bromopropane 284.21
    gamma-valerolactone 479.74
    n-decanol 72.07
    triethyl phosphate 163.99
    4-methyl-2-pentanol 110.62
    propionitrile 68.54
    vinylene carbonate 146.4
    1,1,2-trichlorotrifluoroethane 98.79
    DMS 176.56
    cumene 130.46
    2-octanol 76.51
    2-hexanone 186.85
    octyl acetate 171.87
    limonene 281.48
    1,2-dimethoxyethane 229.68
    ethyl orthosilicate 189.57
    tributyl phosphate 99.45
    diacetone alcohol 197.72
    N,N-dimethylaniline 177.11
    acrylonitrile 45.93
    aniline 194.3
    1,3-propanediol 29.93
    bromobenzene 392.04
    dibromomethane 264.41
    1,1,2,2-tetrachloroethane 304.08
    2-methyl-cyclohexyl acetate 305.79
    tetrabutyl urea 131.2
    diisobutyl methanol 160.32
    2-phenylethanol 171.42
    styrene 186.56
    dioctyl adipate 200.67
    dimethyl sulfate 89.68
    ethyl butyrate 371.87
    methyl lactate 41.8
    butyl lactate 140.31
    diethyl carbonate 205.1
    propanediol butyl ether 70.95
    triethyl orthoformate 336.8
    p-tert-butyltoluene 212.84
    methyl 4-tert-butylbenzoate 261.71
    morpholine 374.73
    tert-butylamine 82.18
    n-dodecanol 56.06
    dimethoxymethane 217.77
    ethylene carbonate 160.56
    cyrene 121.67
    2-ethoxyethyl acetate 349.58
    2-ethylhexyl acetate 444.88
    1,2,4-trichlorobenzene 279.37
    4-methylpyridine 330.77
    dibutyl ether 281.46
    2,6-dimethyl-4-heptanol 160.32
    DEF 249.26
    dimethyl isosorbide 386.84
    tetrachloroethylene 210.7
    eugenol 160.5
    triacetin 255.2
    span 80 138.27
    1,4-butanediol 9.56
    1,1-dichloroethane 232.99
    2-methyl-1-pentanol 92.84
    methyl formate 20.1
    2-methyl-1-butanol 120.52
    n-decane 44.89
    butyronitrile 112.0
    3,7-dimethyl-1-octanol 129.77
    1-chlorooctane 129.62
    1-chlorotetradecane 50.32
    n-nonane 41.81
    undecane 27.29
    tert-butylcyclohexane 71.0
    cyclooctane 111.19
    cyclopentanol 117.77
    tetrahydropyran 745.36
    tert-amyl methyl ether 211.45
    2,5,8-trioxanonane 288.46
    1-hexene 138.75
    2-isopropoxyethanol 83.44
    2,2,2-trifluoroethanol 13.95
    methyl butyrate 203.08

    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