Deterrol

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  • Identifiers

    CAS number
    113393-59-2

    Molecular formula
    C15H16O

    SMILES
    CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)CO

    Safety labels

  • Odor profile

    Fragrance
    Floral 75.94%
    Sweet 52.46%
    Neroli 41.31%
    Powdery 33.95%
    Rose 33.74%
    Orange 32.33%
    Herbal 32.17%
    Spicy 31.28%
    Animal 30.14%
    Woody 28.96%

     

    Flavor
    Bitter 39.34%
    Phenolic 27.63%
    Spicy 24.75%
    Woody 23.41%
    Medicinal 22.54%
    Styrene 21.55%
    Guaiacol 21.28%
    Very strong 21.24%
    Indole 21.19%
    Flat 21.15%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.64 (weak base)

    Molecular weight
    212.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    389°C

    Melting point expt.

    • 100 - 101 °C

    Flash point

    • 148.26 ˚C est.

  • Synonyms

    • Deterrol
    • (4-methyl-7-prop-1-en-2-ylazulen-1-yl)methanol
    • CCRIS 3673
    • 7-Isopropenyl-4-methyl-1-azulenemethanol
    • 4-Methyl-7-(1-methylethenyl)-1-azulenemethanol
    • 1-Azulenemethanol, 4-methyl-7-(1-methylethenyl)-
    • [4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methanol
    • DTXSID20150394
    • 4-Methyl-7-(1-methylethenyl)-1-azulenemethanol, 9CI
    • (4-methyl-7-(prop-1-en-2-yl)azulen-1-yl)methanol
    • RefChem:132328
    • DTXCID2072885
    • 113393-59-2
    • CHEBI:173608
    • 113393-59-2

  • Applications

    Deterrol (CAS 113393-59-2) is a component considered for a range of industrial and consumer applications, with fragrance and cosmetics as a primary domain where it may function as an aroma ingredient and fixative; it is also evaluated for use in household products and personal care formulations; in coatings and inks it may serve as a solvent or processing aid; in polymer and plastics formulations it can act as a plasticizer or stabilizer; in industrial manufacturing it may appear as a processing aid or formulation component; and it may be considered for cleaning formulations as a solvent component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 725.63
    methanol 429.81
    isopropanol 464.99
    water 0.13
    ethyl acetate 867.48
    n-propanol 749.68
    acetone 1081.88
    n-butanol 573.08
    acetonitrile 656.41
    DMF 1919.69
    toluene 509.96
    isobutanol 423.81
    1,4-dioxane 1788.18
    methyl acetate 784.66
    THF 2650.64
    2-butanone 1186.88
    n-pentanol 325.16
    sec-butanol 400.6
    n-hexane 11.97
    ethylene glycol 56.29
    NMP 619.16
    cyclohexane 30.52
    DMSO 789.01
    n-butyl acetate 473.5
    n-octanol 114.21
    chloroform 1594.69
    n-propyl acetate 418.23
    acetic acid 264.89
    dichloromethane 2026.05
    cyclohexanone 994.68
    propylene glycol 119.48
    isopropyl acetate 324.36
    DMAc 770.8
    2-ethoxyethanol 460.82
    isopentanol 356.96
    n-heptane 20.25
    ethyl formate 553.4
    1,2-dichloroethane 1202.55
    n-hexanol 343.48
    2-methoxyethanol 900.98
    isobutyl acetate 252.14
    tetrachloromethane 140.8
    n-pentyl acetate 244.3
    transcutol 1063.57
    n-heptanol 150.17
    ethylbenzene 208.04
    MIBK 299.2
    2-propoxyethanol 590.66
    tert-butanol 445.04
    MTBE 494.72
    2-butoxyethanol 294.89
    propionic acid 305.08
    o-xylene 167.88
    formic acid 69.39
    diethyl ether 866.55
    m-xylene 225.18
    p-xylene 224.85
    chlorobenzene 444.98
    dimethyl carbonate 279.76
    n-octane 8.18
    formamide 302.88
    cyclopentanone 1541.46
    2-pentanone 801.35
    anisole 497.61
    cyclopentyl methyl ether 693.43
    gamma-butyrolactone 1354.48
    1-methoxy-2-propanol 627.72
    pyridine 1709.27
    3-pentanone 537.46
    furfural 835.6
    n-dodecane 6.03
    diethylene glycol 242.33
    diisopropyl ether 109.38
    tert-amyl alcohol 342.36
    acetylacetone 582.24
    n-hexadecane 7.35
    acetophenone 350.92
    methyl propionate 661.61
    isopentyl acetate 356.01
    trichloroethylene 2033.23
    n-nonanol 102.99
    cyclohexanol 283.28
    benzyl alcohol 357.43
    2-ethylhexanol 173.58
    isooctanol 119.2
    dipropyl ether 336.2
    1,2-dichlorobenzene 306.5
    ethyl lactate 120.98
    propylene carbonate 517.55
    n-methylformamide 790.02
    2-pentanol 261.26
    n-pentane 15.17
    1-propoxy-2-propanol 354.66
    1-methoxy-2-propyl acetate 376.02
    2-(2-methoxypropoxy) propanol 211.22
    mesitylene 91.64
    ε-caprolactone 684.16
    p-cymene 97.81
    epichlorohydrin 2037.3
    1,1,1-trichloroethane 652.36
    2-aminoethanol 202.65
    morpholine-4-carbaldehyde 844.3
    sulfolane 775.36
    2,2,4-trimethylpentane 11.7
    2-methyltetrahydrofuran 1305.93
    n-hexyl acetate 272.76
    isooctane 9.8
    2-(2-butoxyethoxy)ethanol 331.82
    sec-butyl acetate 226.73
    tert-butyl acetate 294.86
    decalin 18.39
    glycerin 130.24
    diglyme 847.85
    acrylic acid 229.73
    isopropyl myristate 90.62
    n-butyric acid 469.09
    acetyl acetate 281.68
    di(2-ethylhexyl) phthalate 92.0
    ethyl propionate 332.21
    nitromethane 854.89
    1,2-diethoxyethane 491.01
    benzonitrile 404.99
    trioctyl phosphate 62.9
    1-bromopropane 528.3
    gamma-valerolactone 1508.52
    n-decanol 71.77
    triethyl phosphate 104.05
    4-methyl-2-pentanol 123.05
    propionitrile 656.91
    vinylene carbonate 481.03
    1,1,2-trichlorotrifluoroethane 591.08
    DMS 215.97
    cumene 110.87
    2-octanol 91.33
    2-hexanone 426.22
    octyl acetate 119.12
    limonene 123.53
    1,2-dimethoxyethane 1158.43
    ethyl orthosilicate 104.16
    tributyl phosphate 77.62
    diacetone alcohol 330.49
    N,N-dimethylaniline 243.57
    acrylonitrile 750.55
    aniline 529.43
    1,3-propanediol 352.7
    bromobenzene 455.79
    dibromomethane 987.49
    1,1,2,2-tetrachloroethane 1175.7
    2-methyl-cyclohexyl acetate 199.28
    tetrabutyl urea 108.66
    diisobutyl methanol 89.82
    2-phenylethanol 305.98
    styrene 264.43
    dioctyl adipate 143.29
    dimethyl sulfate 272.31
    ethyl butyrate 336.69
    methyl lactate 161.87
    butyl lactate 148.07
    diethyl carbonate 184.14
    propanediol butyl ether 210.71
    triethyl orthoformate 183.35
    p-tert-butyltoluene 91.17
    methyl 4-tert-butylbenzoate 212.62
    morpholine 2308.79
    tert-butylamine 230.67
    n-dodecanol 50.87
    dimethoxymethane 1310.49
    ethylene carbonate 405.39
    cyrene 242.08
    2-ethoxyethyl acetate 376.4
    2-ethylhexyl acetate 266.33
    1,2,4-trichlorobenzene 350.76
    4-methylpyridine 1247.76
    dibutyl ether 197.52
    2,6-dimethyl-4-heptanol 89.82
    DEF 736.46
    dimethyl isosorbide 409.82
    tetrachloroethylene 666.99
    eugenol 223.17
    triacetin 231.87
    span 80 172.47
    1,4-butanediol 109.69
    1,1-dichloroethane 895.76
    2-methyl-1-pentanol 249.83
    methyl formate 575.68
    2-methyl-1-butanol 380.77
    n-decane 12.17
    butyronitrile 614.09
    3,7-dimethyl-1-octanol 109.47
    1-chlorooctane 80.87
    1-chlorotetradecane 25.37
    n-nonane 10.81
    undecane 8.14
    tert-butylcyclohexane 19.81
    cyclooctane 8.45
    cyclopentanol 358.66
    tetrahydropyran 1593.18
    tert-amyl methyl ether 258.67
    2,5,8-trioxanonane 431.97
    1-hexene 123.9
    2-isopropoxyethanol 292.99
    2,2,2-trifluoroethanol 85.32
    methyl butyrate 477.66

    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