Butanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl ester

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  • Identifiers

    CAS number
    73003-91-5

    Molecular formula
    C19H32O2

    SMILES
    CCCC(=O)OC(C)(C)[C@@H]1CC[C@@H](C2=C(C1)[C@H](CC2)C)C

  • Odor profile

    Fragrance
    Woody 80.66%
    Floral 61.12%
    Fruity 47.88%
    Balsamic 46.73%
    Sweet 43.2%
    Amber 43.13%
    Rose 40.45%
    Dry 40.24%
    Spicy 39.35%
    Powdery 37.23%

     

    Flavor
    Fruity 43.72%
    Herbal 42.09%
    Sweet 40.54%
    Fruit 35.98%
    Citrus 34.19%
    Rose 34.05%
    Balsam 32.25%
    Pine 31.69%
    Tropical 31.55%
    Woody 31.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.23 (weak base)

    Molecular weight
    292.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    349°C

    Flash point

    • 117.81 ˚C est.

  • Synonyms

    • Guaiyl butyrate
    • Guaiol butyrate
    • 73003-91-5
    • BXX9GGI596
    • 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl butanoate
    • DTXSID10888356
    • Butanoic acid, 1-methyl-1-((3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl)ethyl ester
    • Butanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl ester
    • UNII-BXX9GGI596
    • EINECS 277-213-2
    • SCHEMBL3503401
    • FZRQHSNXHSRRMX-SOUVJXGZSA-N
    • DTXCID501027636
    • NS00121521
    • Q27274950
    • (3S-(3alpha,5alpha,8alpha))-1-Methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl butyrate
    • 2-((3S,5R,8S)-3,8- DIMETHYL-1,2,3,4,5,6,7,8-OCTAHYDROAZULEN-5-YL) PROPAN-2-YL BUTANOATE

  • Applications

    Chemical name: Butanoic acid, 1-methyl-1-[(3S,5R,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-azulenyl]ethyl ester (CAS 73003-91-5) is used primarily as a fragrance ingredient and potential fixative in perfumery, where its complex azulene-derived character can contribute long-lasting aroma notes. It is commonly formulated into cosmetics and personal care products (lotions, shampoos, fragrances) to impart scent without excessive volatility. In household products such as air fresheners and laundry detergents, it provides odor profiles and formulation stability. In industrial manufacturing, coatings and inks, it serves as a specialty fragrance additive to modulate scent. It may also act as an intermediate in fragrance chemistry for synthesizing more complex aroma compounds and can find roles in specialty polymer or plastic formulations that require a fixed, low-volatility fragrance component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1978.1
    methanol 1570.81
    isopropanol 1956.26
    water 0.65
    ethyl acetate 2020.87
    n-propanol 1879.35
    acetone 1941.32
    n-butanol 1614.57
    acetonitrile 1350.27
    DMF 1725.32
    toluene 2405.36
    isobutanol 1564.31
    1,4-dioxane 3941.48
    methyl acetate 1444.74
    THF 4696.47
    2-butanone 1993.0
    n-pentanol 1108.63
    sec-butanol 1588.13
    n-hexane 197.24
    ethylene glycol 66.99
    NMP 1626.74
    cyclohexane 652.66
    DMSO 863.67
    n-butyl acetate 1760.78
    n-octanol 602.1
    chloroform 6799.7
    n-propyl acetate 1415.65
    acetic acid 745.92
    dichloromethane 5014.62
    cyclohexanone 3440.08
    propylene glycol 185.9
    isopropyl acetate 1555.08
    DMAc 1467.58
    2-ethoxyethanol 947.75
    isopentanol 1454.87
    n-heptane 126.51
    ethyl formate 1001.45
    1,2-dichloroethane 2536.29
    n-hexanol 1274.19
    2-methoxyethanol 1179.45
    isobutyl acetate 1093.08
    tetrachloromethane 839.93
    n-pentyl acetate 1342.19
    transcutol 2882.48
    n-heptanol 600.95
    ethylbenzene 989.5
    MIBK 1132.84
    2-propoxyethanol 1476.54
    tert-butanol 1512.64
    MTBE 2040.29
    2-butoxyethanol 917.93
    propionic acid 813.09
    o-xylene 1106.34
    formic acid 142.36
    diethyl ether 2142.07
    m-xylene 1235.73
    p-xylene 1416.89
    chlorobenzene 2320.07
    dimethyl carbonate 453.36
    n-octane 67.9
    formamide 267.76
    cyclopentanone 2752.03
    2-pentanone 1719.53
    anisole 1494.32
    cyclopentyl methyl ether 2041.08
    gamma-butyrolactone 2445.03
    1-methoxy-2-propanol 1117.88
    pyridine 3707.41
    3-pentanone 1237.75
    furfural 1806.5
    n-dodecane 58.12
    diethylene glycol 576.8
    diisopropyl ether 627.17
    tert-amyl alcohol 1210.1
    acetylacetone 1499.36
    n-hexadecane 72.12
    acetophenone 1219.0
    methyl propionate 1154.89
    isopentyl acetate 1645.3
    trichloroethylene 4417.32
    n-nonanol 530.37
    cyclohexanol 1842.05
    benzyl alcohol 1151.29
    2-ethylhexanol 742.88
    isooctanol 540.16
    dipropyl ether 804.79
    1,2-dichlorobenzene 1720.77
    ethyl lactate 382.91
    propylene carbonate 1452.02
    n-methylformamide 726.86
    2-pentanol 1098.38
    n-pentane 190.0
    1-propoxy-2-propanol 1135.85
    1-methoxy-2-propyl acetate 1312.14
    2-(2-methoxypropoxy) propanol 789.07
    mesitylene 722.62
    ε-caprolactone 2821.39
    p-cymene 489.19
    epichlorohydrin 2989.89
    1,1,1-trichloroethane 2783.46
    2-aminoethanol 297.16
    morpholine-4-carbaldehyde 1988.08
    sulfolane 1738.23
    2,2,4-trimethylpentane 119.46
    2-methyltetrahydrofuran 3623.22
    n-hexyl acetate 1621.13
    isooctane 92.76
    2-(2-butoxyethoxy)ethanol 1058.12
    sec-butyl acetate 1074.69
    tert-butyl acetate 1326.16
    decalin 230.13
    glycerin 199.22
    diglyme 1951.01
    acrylic acid 511.93
    isopropyl myristate 541.74
    n-butyric acid 1652.53
    acetyl acetate 1134.28
    di(2-ethylhexyl) phthalate 527.64
    ethyl propionate 1025.0
    nitromethane 1188.61
    1,2-diethoxyethane 1560.62
    benzonitrile 1835.64
    trioctyl phosphate 351.62
    1-bromopropane 2051.25
    gamma-valerolactone 3436.93
    n-decanol 362.98
    triethyl phosphate 399.34
    4-methyl-2-pentanol 653.29
    propionitrile 1587.66
    vinylene carbonate 1440.55
    1,1,2-trichlorotrifluoroethane 1272.18
    DMS 951.82
    cumene 562.77
    2-octanol 502.08
    2-hexanone 1344.23
    octyl acetate 693.8
    limonene 696.07
    1,2-dimethoxyethane 1994.47
    ethyl orthosilicate 409.58
    tributyl phosphate 425.95
    diacetone alcohol 926.65
    N,N-dimethylaniline 794.43
    acrylonitrile 1325.26
    aniline 1825.38
    1,3-propanediol 631.47
    bromobenzene 2753.82
    dibromomethane 3397.35
    1,1,2,2-tetrachloroethane 3475.3
    2-methyl-cyclohexyl acetate 886.95
    tetrabutyl urea 526.46
    diisobutyl methanol 375.6
    2-phenylethanol 1215.81
    styrene 1318.46
    dioctyl adipate 723.52
    dimethyl sulfate 492.37
    ethyl butyrate 1067.32
    methyl lactate 372.18
    butyl lactate 721.82
    diethyl carbonate 650.33
    propanediol butyl ether 730.03
    triethyl orthoformate 698.89
    p-tert-butyltoluene 464.29
    methyl 4-tert-butylbenzoate 907.75
    morpholine 4255.81
    tert-butylamine 1062.02
    n-dodecanol 260.83
    dimethoxymethane 1343.45
    ethylene carbonate 1385.41
    cyrene 685.66
    2-ethoxyethyl acetate 1505.06
    2-ethylhexyl acetate 1317.08
    1,2,4-trichlorobenzene 1891.38
    4-methylpyridine 3726.6
    dibutyl ether 852.43
    2,6-dimethyl-4-heptanol 375.6
    DEF 1511.35
    dimethyl isosorbide 1388.61
    tetrachloroethylene 2177.29
    eugenol 823.42
    triacetin 1082.58
    span 80 782.06
    1,4-butanediol 284.36
    1,1-dichloroethane 3026.69
    2-methyl-1-pentanol 1079.23
    methyl formate 533.65
    2-methyl-1-butanol 1375.67
    n-decane 107.88
    butyronitrile 1885.91
    3,7-dimethyl-1-octanol 607.09
    1-chlorooctane 493.0
    1-chlorotetradecane 184.71
    n-nonane 103.29
    undecane 74.34
    tert-butylcyclohexane 182.42
    cyclooctane 153.58
    cyclopentanol 1586.96
    tetrahydropyran 5016.21
    tert-amyl methyl ether 1143.19
    2,5,8-trioxanonane 1205.02
    1-hexene 866.3
    2-isopropoxyethanol 827.87
    2,2,2-trifluoroethanol 234.77
    methyl butyrate 1438.29

    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