Octadecanoic acid, (6,7-dihydro-4-methyl-7-(1-methylethenyl)-1-azulenyl)methyl ester

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  • Identifiers

    CAS number
    52898-98-3

    Molecular formula
    C33H52O2

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=CC(CC=C2C)C(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 47.69%
    Woody 42.2%
    Floral 41.6%
    Fruity 41.26%
    Oily 36.3%
    Fatty 35.43%
    Balsamic 33.46%
    Fresh 28.46%
    Sweet 27.68%
    Green 26.73%

     

    Flavor
    Herbal 49.01%
    Woody 32.43%
    Jasmin 26.03%
    Wood 21.98%
    Celery 21.98%
    Warm 21.21%
    Outdoor 21.18%
    Herb 21.12%
    Spice 20.9%
    Diterpene 20.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.3

    pKa est.
    0.92 (strong acid)

    Molecular weight
    480.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    523°C

    Flash point

    • 142.25 ˚C est.

  • Synonyms

    • Sesquiterpene, stearic acid ester
    • 52898-98-3
    • Q4W0C0YX2Z
    • Octadecanoic acid, (6,7-dihydro-4-methyl-7-(1-methylethenyl)-1-azulenyl)methyl ester
    • 14-Hydroxyguai-1,3,5,9,11-pentaene stearate
    • CCRIS 3671
    • BRN 2400690
    • (7-Isopropenyl-4-methyl-6,7-dihydro-1-az
    • 1-(7-Isopropenyl-4-methyl) octadecanoic acid azulenyl methyl ester
    • UNII-Q4W0C0YX2Z
    • DTXSID40967360
    • Q27286998
    • 14-HYDROXYGUAI-1,3,5,9,11-PENTAENE STEARIC ACID ESTER
    • [4-METHYL-7-(PROP-1-EN-2-YL)-6,7-DIHYDROAZULEN-1-YL]METHYL OCTADECANOATE
    • 52898-98-3

  • Applications

    Chemical name: Octadecanoic acid, (6,7-dihydro-4-methyl-7-(1-methylethenyl)-1-azulenyl)methyl ester; CAS number: 52898-98-3 is primarily used in fragrance-related applications. In perfumery, it acts as an odorant and can function as a fixative to extend scent lifespan; in cosmetics/personal care, it is used as a fragrance ingredient in creams, lotions, and hair care products; in household products, it serves as a fragrance additive for detergents and cleaners; in industrial manufacturing, it is commonly evaluated as an intermediate for synthesis of specialized aroma esters; in coatings/inks, it may be included as a scent component for consumer products; its use depends on regulatory approvals and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 64.36
    methanol 45.52
    isopropanol 69.65
    water 0.13
    ethyl acetate 482.87
    n-propanol 110.02
    acetone 228.83
    n-butanol 128.14
    acetonitrile 67.03
    DMF 284.35
    toluene 331.8
    isobutanol 106.99
    1,4-dioxane 396.17
    methyl acetate 264.74
    THF 929.2
    2-butanone 425.66
    n-pentanol 118.92
    sec-butanol 149.74
    n-hexane 43.34
    ethylene glycol 2.6
    NMP 830.05
    cyclohexane 132.11
    DMSO 190.34
    n-butyl acetate 358.08
    n-octanol 73.81
    chloroform 1560.31
    n-propyl acetate 398.62
    acetic acid 118.42
    dichloromethane 1720.34
    cyclohexanone 956.55
    propylene glycol 11.12
    isopropyl acetate 362.43
    DMAc 764.75
    2-ethoxyethanol 168.27
    isopentanol 143.32
    n-heptane 26.32
    ethyl formate 156.24
    1,2-dichloroethane 880.75
    n-hexanol 84.92
    2-methoxyethanol 126.0
    isobutyl acetate 269.87
    tetrachloromethane 318.19
    n-pentyl acetate 523.6
    transcutol 645.93
    n-heptanol 90.83
    ethylbenzene 179.32
    MIBK 293.58
    2-propoxyethanol 164.71
    tert-butanol 92.05
    MTBE 259.79
    2-butoxyethanol 224.56
    propionic acid 154.87
    o-xylene 212.16
    formic acid 19.83
    diethyl ether 297.65
    m-xylene 198.88
    p-xylene 233.1
    chlorobenzene 473.84
    dimethyl carbonate 141.13
    n-octane 13.93
    formamide 43.29
    cyclopentanone 828.45
    2-pentanone 427.54
    anisole 311.97
    cyclopentyl methyl ether 574.47
    gamma-butyrolactone 813.9
    1-methoxy-2-propanol 151.58
    pyridine 598.57
    3-pentanone 402.89
    furfural 466.77
    n-dodecane 7.22
    diethylene glycol 42.19
    diisopropyl ether 107.68
    tert-amyl alcohol 168.82
    acetylacetone 428.88
    n-hexadecane 8.97
    acetophenone 359.16
    methyl propionate 372.81
    isopentyl acetate 348.32
    trichloroethylene 1634.42
    n-nonanol 83.83
    cyclohexanol 259.1
    benzyl alcohol 177.35
    2-ethylhexanol 95.47
    isooctanol 100.67
    dipropyl ether 200.86
    1,2-dichlorobenzene 515.04
    ethyl lactate 122.38
    propylene carbonate 456.48
    n-methylformamide 112.64
    2-pentanol 126.61
    n-pentane 36.04
    1-propoxy-2-propanol 169.95
    1-methoxy-2-propyl acetate 329.91
    2-(2-methoxypropoxy) propanol 183.14
    mesitylene 113.78
    ε-caprolactone 946.53
    p-cymene 93.0
    epichlorohydrin 971.75
    1,1,1-trichloroethane 943.75
    2-aminoethanol 17.42
    morpholine-4-carbaldehyde 482.21
    sulfolane 834.31
    2,2,4-trimethylpentane 30.52
    2-methyltetrahydrofuran 825.4
    n-hexyl acetate 420.86
    isooctane 13.82
    2-(2-butoxyethoxy)ethanol 237.46
    sec-butyl acetate 346.08
    tert-butyl acetate 362.0
    decalin 53.83
    glycerin 16.84
    diglyme 598.74
    acrylic acid 103.78
    isopropyl myristate 118.47
    n-butyric acid 332.33
    acetyl acetate 255.97
    di(2-ethylhexyl) phthalate 119.73
    ethyl propionate 372.18
    nitromethane 218.9
    1,2-diethoxyethane 407.53
    benzonitrile 205.1
    trioctyl phosphate 77.63
    1-bromopropane 561.59
    gamma-valerolactone 958.5
    n-decanol 52.27
    triethyl phosphate 171.79
    4-methyl-2-pentanol 83.1
    propionitrile 119.21
    vinylene carbonate 358.9
    1,1,2-trichlorotrifluoroethane 473.05
    DMS 261.9
    cumene 110.45
    2-octanol 84.4
    2-hexanone 355.09
    octyl acetate 153.99
    limonene 148.5
    1,2-dimethoxyethane 376.5
    ethyl orthosilicate 179.68
    tributyl phosphate 104.22
    diacetone alcohol 267.21
    N,N-dimethylaniline 207.4
    acrylonitrile 109.33
    aniline 245.97
    1,3-propanediol 46.11
    bromobenzene 605.02
    dibromomethane 981.99
    1,1,2,2-tetrachloroethane 1409.83
    2-methyl-cyclohexyl acetate 273.29
    tetrabutyl urea 148.88
    diisobutyl methanol 65.88
    2-phenylethanol 146.37
    styrene 216.47
    dioctyl adipate 202.84
    dimethyl sulfate 266.67
    ethyl butyrate 337.09
    methyl lactate 104.51
    butyl lactate 245.78
    diethyl carbonate 196.86
    propanediol butyl ether 119.71
    triethyl orthoformate 255.89
    p-tert-butyltoluene 80.11
    methyl 4-tert-butylbenzoate 319.04
    morpholine 518.29
    tert-butylamine 68.7
    n-dodecanol 35.09
    dimethoxymethane 266.69
    ethylene carbonate 350.83
    cyrene 227.2
    2-ethoxyethyl acetate 593.59
    2-ethylhexyl acetate 319.06
    1,2,4-trichlorobenzene 635.61
    4-methylpyridine 582.95
    dibutyl ether 195.72
    2,6-dimethyl-4-heptanol 65.88
    DEF 526.3
    dimethyl isosorbide 436.55
    tetrachloroethylene 872.03
    eugenol 243.76
    triacetin 401.55
    span 80 181.2
    1,4-butanediol 23.44
    1,1-dichloroethane 748.96
    2-methyl-1-pentanol 158.97
    methyl formate 81.52
    2-methyl-1-butanol 167.28
    n-decane 17.55
    butyronitrile 154.96
    3,7-dimethyl-1-octanol 84.62
    1-chlorooctane 103.64
    1-chlorotetradecane 28.08
    n-nonane 15.99
    undecane 10.31
    tert-butylcyclohexane 35.13
    cyclooctane 37.39
    cyclopentanol 211.01
    tetrahydropyran 753.0
    tert-amyl methyl ether 274.01
    2,5,8-trioxanonane 321.78
    1-hexene 137.58
    2-isopropoxyethanol 168.22
    2,2,2-trifluoroethanol 68.5
    methyl butyrate 472.29

    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