Procurcumenol

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  • Identifiers

    CAS number
    21698-40-8

    Molecular formula
    C15H22O2

    SMILES
    CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O

    Safety labels

  • Odor profile

    Fragrance
    Mint 65.92%
    Herbal 64.1%
    Woody 47.97%
    Camphoreous 45.11%
    Fresh 43.78%
    Sweet 42.93%
    Spicy 41.45%
    Cooling 35.26%
    Fruity 33.61%
    Floral 31.37%

     

    Flavor
    Minty 58.24%
    Fresh 40.05%
    Mint 30.61%
    Herbal 29.78%
    Spearmint 25.42%
    Spice 23.65%
    Peppermint 23.13%
    Basil 22.92%
    Spicy 22.79%
    Phenolic 21.4%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.62 (weak base)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    432°C

    Flash point

    • 120.47 ˚C est.

  • Synonyms

    • Procurcumenol
    • 21698-40-8
    • (3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
    • C46YDH55ZN
    • RefChem:930004
    • (1S,3aR,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-3,3a,8,8a-tetrahydro-2H-azulen-6-one
    • CHEMBL2332430
    • orb1684297
    • SCHEMBL3297651
    • RHBOHEXDGUVIIY-WHOFXGATSA-
    • DTXSID80944312
    • CHEBI:168250
    • BDBM50429858
    • AKOS040760648
    • FS-7871
    • DA-77077
    • Guaia-7(11),9-dien-8-one, 4-hydroxy-
    • HY-124474
    • CS-0086608
    • 3-Hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1H)-one
    • (1S,3aR,8aS)-2,3,3a,7,8,8a-Hexahydro-1-hydroxy-1,4-dimethyl-7-(1-methylethylidene)-6(1H)-azulenone
    • (3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one
    • (3S,3aS,8aR)-3-Hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-2,3,3a,4,5,8a-hexahydroazulen-6(1H)-one
    • (3S,3aS,8aR)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1H-azulen-6-one
    • 6(1H)-Azulenone, 2,3,3a,7,8,8a-hexahydro-1-hydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1S,3aR,8aS)-
    • InChI=1/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1
    • 21698-40-8

  • Applications

    Procurcumenol, CAS 21698-40-8, is primarily evaluated as a fragrance ingredient and odorant, with potential use as a fragrance component and, in some formulations, as a mild fixative in perfumery and cosmetics; it may serve as an intermediate in organic synthesis for industrial manufacturing; it can appear in household products to impart scent, and may find roles in coatings/inks and cleaning formulations as a fragrance additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 161.2
    methanol 230.79
    isopropanol 173.44
    water 2.62
    ethyl acetate 133.4
    n-propanol 152.13
    acetone 241.07
    n-butanol 142.55
    acetonitrile 143.84
    DMF 446.25
    toluene 190.25
    isobutanol 123.29
    1,4-dioxane 531.28
    methyl acetate 168.87
    THF 620.99
    2-butanone 217.68
    n-pentanol 108.37
    sec-butanol 129.21
    n-hexane 7.46
    ethylene glycol 38.92
    NMP 279.41
    cyclohexane 23.76
    DMSO 210.76
    n-butyl acetate 124.22
    n-octanol 80.66
    chloroform 659.02
    n-propyl acetate 101.44
    acetic acid 115.18
    dichloromethane 437.55
    cyclohexanone 302.63
    propylene glycol 70.31
    isopropyl acetate 100.65
    DMAc 314.76
    2-ethoxyethanol 138.71
    isopentanol 123.37
    n-heptane 9.85
    ethyl formate 125.03
    1,2-dichloroethane 186.42
    n-hexanol 137.46
    2-methoxyethanol 247.21
    isobutyl acetate 86.24
    tetrachloromethane 82.51
    n-pentyl acetate 101.74
    transcutol 303.59
    n-heptanol 89.25
    ethylbenzene 98.27
    MIBK 108.67
    2-propoxyethanol 229.05
    tert-butanol 185.86
    MTBE 114.7
    2-butoxyethanol 146.71
    propionic acid 104.84
    o-xylene 111.14
    formic acid 50.62
    diethyl ether 100.33
    m-xylene 121.24
    p-xylene 151.47
    chlorobenzene 182.8
    dimethyl carbonate 79.27
    n-octane 6.77
    formamide 105.52
    cyclopentanone 370.17
    2-pentanone 143.72
    anisole 177.19
    cyclopentyl methyl ether 155.0
    gamma-butyrolactone 336.53
    1-methoxy-2-propanol 223.44
    pyridine 345.23
    3-pentanone 112.99
    furfural 317.37
    n-dodecane 7.94
    diethylene glycol 174.05
    diisopropyl ether 37.06
    tert-amyl alcohol 123.95
    acetylacetone 181.44
    n-hexadecane 9.29
    acetophenone 164.34
    methyl propionate 117.12
    isopentyl acetate 129.26
    trichloroethylene 404.66
    n-nonanol 76.11
    cyclohexanol 136.56
    benzyl alcohol 164.77
    2-ethylhexanol 87.26
    isooctanol 72.17
    dipropyl ether 70.32
    1,2-dichlorobenzene 156.09
    ethyl lactate 67.92
    propylene carbonate 192.83
    n-methylformamide 161.37
    2-pentanol 84.92
    n-pentane 9.08
    1-propoxy-2-propanol 166.95
    1-methoxy-2-propyl acetate 147.36
    2-(2-methoxypropoxy) propanol 138.3
    mesitylene 68.53
    ε-caprolactone 229.49
    p-cymene 65.09
    epichlorohydrin 344.48
    1,1,1-trichloroethane 228.11
    2-aminoethanol 83.91
    morpholine-4-carbaldehyde 364.0
    sulfolane 272.12
    2,2,4-trimethylpentane 8.77
    2-methyltetrahydrofuran 279.73
    n-hexyl acetate 133.71
    isooctane 7.64
    2-(2-butoxyethoxy)ethanol 168.55
    sec-butyl acetate 78.44
    tert-butyl acetate 110.06
    decalin 16.2
    glycerin 96.61
    diglyme 270.5
    acrylic acid 94.59
    isopropyl myristate 66.08
    n-butyric acid 147.02
    acetyl acetate 113.2
    di(2-ethylhexyl) phthalate 83.35
    ethyl propionate 86.89
    nitromethane 214.34
    1,2-diethoxyethane 126.3
    benzonitrile 197.11
    trioctyl phosphate 58.21
    1-bromopropane 116.04
    gamma-valerolactone 450.83
    n-decanol 62.61
    triethyl phosphate 62.5
    4-methyl-2-pentanol 68.23
    propionitrile 140.6
    vinylene carbonate 211.34
    1,1,2-trichlorotrifluoroethane 213.44
    DMS 119.18
    cumene 67.84
    2-octanol 66.08
    2-hexanone 120.7
    octyl acetate 83.06
    limonene 74.33
    1,2-dimethoxyethane 284.86
    ethyl orthosilicate 60.91
    tributyl phosphate 62.3
    diacetone alcohol 140.47
    N,N-dimethylaniline 126.02
    acrylonitrile 174.42
    aniline 178.7
    1,3-propanediol 136.15
    bromobenzene 188.45
    dibromomethane 258.77
    1,1,2,2-tetrachloroethane 326.21
    2-methyl-cyclohexyl acetate 113.0
    tetrabutyl urea 83.36
    diisobutyl methanol 54.51
    2-phenylethanol 175.83
    styrene 111.26
    dioctyl adipate 91.42
    dimethyl sulfate 112.17
    ethyl butyrate 95.72
    methyl lactate 86.25
    butyl lactate 94.39
    diethyl carbonate 75.63
    propanediol butyl ether 133.19
    triethyl orthoformate 80.41
    p-tert-butyltoluene 63.16
    methyl 4-tert-butylbenzoate 131.51
    morpholine 465.14
    tert-butylamine 109.22
    n-dodecanol 49.6
    dimethoxymethane 243.13
    ethylene carbonate 163.95
    cyrene 169.73
    2-ethoxyethyl acetate 128.6
    2-ethylhexyl acetate 104.78
    1,2,4-trichlorobenzene 191.19
    4-methylpyridine 331.11
    dibutyl ether 69.3
    2,6-dimethyl-4-heptanol 54.51
    DEF 145.17
    dimethyl isosorbide 233.08
    tetrachloroethylene 192.44
    eugenol 143.26
    triacetin 131.4
    span 80 137.16
    1,4-butanediol 61.08
    1,1-dichloroethane 227.41
    2-methyl-1-pentanol 105.09
    methyl formate 141.68
    2-methyl-1-butanol 111.43
    n-decane 12.58
    butyronitrile 150.12
    3,7-dimethyl-1-octanol 80.75
    1-chlorooctane 47.63
    1-chlorotetradecane 23.01
    n-nonane 10.2
    undecane 9.78
    tert-butylcyclohexane 15.3
    cyclooctane 8.27
    cyclopentanol 157.65
    tetrahydropyran 334.72
    tert-amyl methyl ether 78.35
    2,5,8-trioxanonane 211.15
    1-hexene 38.26
    2-isopropoxyethanol 111.0
    2,2,2-trifluoroethanol 61.21
    methyl butyrate 119.46

    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