Petasalbin

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  • Identifiers

    CAS number
    4176-11-8

    Molecular formula
    C15H22O2

    SMILES
    CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 43.34%
    Mint 43.23%
    Herbal 42.75%
    Phenolic 41.26%
    Spicy 37.87%
    Earthy 35.9%
    Woody 35.13%
    Camphoreous 32.56%
    Musty 30.49%
    Cooling 29.4%

     

    Flavor
    Bitter 48.82%
    Earthy 38.63%
    Earth 28.12%
    Woody 27.75%
    Spicy 26.84%
    Musty 26.61%
    Camphor 25.9%
    Herbal 24.49%
    Cedarleaf 23.2%
    Patchouli 22.95%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.07 (weak base)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    422°C

    Melting point expt.

    • 81 - 82 °C

    Flash point

    • 172.89 ˚C est.

  • Synonyms

    • Petasalbin
    • 6-Hydroxyfuranoeremophilane
    • 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-ol
    • 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho(2,3-b)furan-4-ol
    • RefChem:172105
    • Methyl 2-oxoheptanoate
    • 4176-11-8
    • Ligularol
    • NSC672986
    • (4S)-3,4abeta,5beta-Trimethyl-4,4a,5,6,7,8,8abeta,9-octahydronaphtho[2,3-b]furan-4beta-ol
    • CHEBI:191450
    • 3,4a,5-Trimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-ol
    • 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-ol
    • 3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzofuran-4-ol
    • 4176-11-8

  • Applications

    Petasalbin (CAS 4176-11-8) is commonly considered as an intermediate in organic synthesis and may function as a solvent or co-solvent in coatings, inks, and cleaning formulations; it can serve as a processing aid or stabilizer/chelating agent in polymer formulations; it may be used as a fragrance/odorant component in perfumery or cosmetics; and it is sometimes evaluated for use in household cleaning products and coatings formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 196.28
    methanol 215.01
    isopropanol 243.62
    water 0.89
    ethyl acetate 167.74
    n-propanol 216.34
    acetone 293.14
    n-butanol 221.66
    acetonitrile 99.67
    DMF 373.63
    toluene 263.0
    isobutanol 168.24
    1,4-dioxane 703.34
    methyl acetate 167.16
    THF 869.49
    2-butanone 228.94
    n-pentanol 78.71
    sec-butanol 95.02
    n-hexane 3.43
    ethylene glycol 26.46
    NMP 129.94
    cyclohexane 26.53
    DMSO 146.02
    n-butyl acetate 164.41
    n-octanol 51.86
    chloroform 717.84
    n-propyl acetate 108.96
    acetic acid 91.68
    dichloromethane 530.01
    cyclohexanone 379.7
    propylene glycol 30.05
    isopropyl acetate 145.84
    DMAc 185.83
    2-ethoxyethanol 126.77
    isopentanol 175.22
    n-heptane 6.51
    ethyl formate 153.58
    1,2-dichloroethane 294.07
    n-hexanol 138.46
    2-methoxyethanol 314.66
    isobutyl acetate 106.8
    tetrachloromethane 98.76
    n-pentyl acetate 125.12
    transcutol 391.64
    n-heptanol 74.64
    ethylbenzene 74.04
    MIBK 137.02
    2-propoxyethanol 257.68
    tert-butanol 216.95
    MTBE 146.11
    2-butoxyethanol 146.67
    propionic acid 87.34
    o-xylene 114.77
    formic acid 36.51
    diethyl ether 158.03
    m-xylene 148.28
    p-xylene 113.77
    chlorobenzene 236.07
    dimethyl carbonate 75.5
    n-octane 4.91
    formamide 77.34
    cyclopentanone 399.23
    2-pentanone 200.37
    anisole 124.47
    cyclopentyl methyl ether 196.6
    gamma-butyrolactone 338.59
    1-methoxy-2-propanol 226.75
    pyridine 461.24
    3-pentanone 120.54
    furfural 288.48
    n-dodecane 5.48
    diethylene glycol 174.01
    diisopropyl ether 46.72
    tert-amyl alcohol 82.37
    acetylacetone 204.64
    n-hexadecane 6.73
    acetophenone 121.08
    methyl propionate 119.85
    isopentyl acetate 175.88
    trichloroethylene 517.54
    n-nonanol 54.09
    cyclohexanol 144.45
    benzyl alcohol 128.52
    2-ethylhexanol 71.41
    isooctanol 64.66
    dipropyl ether 64.13
    1,2-dichlorobenzene 175.53
    ethyl lactate 49.62
    propylene carbonate 177.72
    n-methylformamide 168.23
    2-pentanol 91.92
    n-pentane 7.34
    1-propoxy-2-propanol 159.15
    1-methoxy-2-propyl acetate 174.69
    2-(2-methoxypropoxy) propanol 111.1
    mesitylene 82.44
    ε-caprolactone 237.28
    p-cymene 58.18
    epichlorohydrin 426.31
    1,1,1-trichloroethane 256.89
    2-aminoethanol 67.88
    morpholine-4-carbaldehyde 271.71
    sulfolane 219.97
    2,2,4-trimethylpentane 5.9
    2-methyltetrahydrofuran 289.19
    n-hexyl acetate 128.51
    isooctane 7.43
    2-(2-butoxyethoxy)ethanol 161.77
    sec-butyl acetate 83.25
    tert-butyl acetate 129.8
    decalin 10.79
    glycerin 56.74
    diglyme 318.42
    acrylic acid 73.34
    isopropyl myristate 60.42
    n-butyric acid 194.65
    acetyl acetate 120.75
    di(2-ethylhexyl) phthalate 68.82
    ethyl propionate 79.65
    nitromethane 179.97
    1,2-diethoxyethane 174.66
    benzonitrile 201.91
    trioctyl phosphate 48.06
    1-bromopropane 136.02
    gamma-valerolactone 483.13
    n-decanol 42.91
    triethyl phosphate 50.35
    4-methyl-2-pentanol 72.72
    propionitrile 146.35
    vinylene carbonate 216.73
    1,1,2-trichlorotrifluoroethane 156.77
    DMS 115.43
    cumene 52.77
    2-octanol 48.92
    2-hexanone 103.08
    octyl acetate 69.62
    limonene 62.95
    1,2-dimethoxyethane 286.19
    ethyl orthosilicate 52.26
    tributyl phosphate 52.6
    diacetone alcohol 138.02
    N,N-dimethylaniline 78.98
    acrylonitrile 181.3
    aniline 213.96
    1,3-propanediol 181.37
    bromobenzene 247.4
    dibromomethane 313.23
    1,1,2,2-tetrachloroethane 339.92
    2-methyl-cyclohexyl acetate 94.12
    tetrabutyl urea 69.93
    diisobutyl methanol 48.76
    2-phenylethanol 171.06
    styrene 84.04
    dioctyl adipate 74.16
    dimethyl sulfate 82.09
    ethyl butyrate 92.34
    methyl lactate 63.61
    butyl lactate 86.62
    diethyl carbonate 67.53
    propanediol butyl ether 101.74
    triethyl orthoformate 74.35
    p-tert-butyltoluene 55.88
    methyl 4-tert-butylbenzoate 117.36
    morpholine 577.41
    tert-butylamine 117.75
    n-dodecanol 33.9
    dimethoxymethane 340.13
    ethylene carbonate 192.42
    cyrene 109.91
    2-ethoxyethyl acetate 175.39
    2-ethylhexyl acetate 132.72
    1,2,4-trichlorobenzene 182.48
    4-methylpyridine 374.82
    dibutyl ether 59.24
    2,6-dimethyl-4-heptanol 48.76
    DEF 138.21
    dimethyl isosorbide 193.07
    tetrachloroethylene 249.6
    eugenol 121.28
    triacetin 108.66
    span 80 98.48
    1,4-butanediol 44.83
    1,1-dichloroethane 275.05
    2-methyl-1-pentanol 75.37
    methyl formate 147.9
    2-methyl-1-butanol 114.17
    n-decane 8.81
    butyronitrile 172.7
    3,7-dimethyl-1-octanol 59.26
    1-chlorooctane 37.52
    1-chlorotetradecane 17.83
    n-nonane 6.79
    undecane 6.82
    tert-butylcyclohexane 9.62
    cyclooctane 7.76
    cyclopentanol 157.08
    tetrahydropyran 486.87
    tert-amyl methyl ether 64.34
    2,5,8-trioxanonane 184.05
    1-hexene 21.15
    2-isopropoxyethanol 101.02
    2,2,2-trifluoroethanol 47.14
    methyl butyrate 109.83

    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