(1R,4R)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one

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  • Identifiers

    CAS number
    71305-96-9

    Molecular formula
    C15H22O

    SMILES
    C[C@@H]1CCC2=C1CC(=C(C)C)C(=O)C[C@H]2C

  • Odor profile

    Woody 68.19%
    Herbal 47.21%
    Sweet 47.18%
    Mint 44.03%
    Spicy 43.98%
    Tobacco 40.21%
    Camphoreous 38.41%
    Fresh 36.77%
    Dry 36.18%
    Powdery 30.37%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    Molecular weight
    218.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    343°C

    Flash point est.
    100.23 ˚C

  • Synonyms

    • 71305-96-9
    • DTXSID101318057

  • Applications

    This chiral (1R,4R) sesquiterpenone (CAS 71305-96-9) is used and investigated mainly in three areas: (i) perfumery and personal care, where its woody–amber–resinous character supports roles as a fragrance ingredient, fixative, and intermediate to other terpene odorants; (ii) insect management, where it has been reported as an effective repellent against mosquitoes, biting flies, and ticks and thus formulated into topical products, textile finishes, and livestock-protection treatments; and (iii) chemistry and analytics, serving as a reference/marker for hydrogenated-azulene terpenes, an enantioenriched building block in synthesis, and a substrate for studies in oxidation, photochemistry, and biotransformations, including method development for enantiomer separations by GC/LC.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 282.8
    methanol 249.16
    isopropanol 317.56
    water 0.91
    ethyl acetate 358.23
    n-propanol 314.06
    acetone 476.07
    n-butanol 327.02
    acetonitrile 462.06
    DMF 601.34
    toluene 781.99
    isobutanol 276.66
    1,4-dioxane 1018.39
    methyl acetate 426.05
    THF 1206.84
    2-butanone 554.58
    n-pentanol 214.68
    sec-butanol 269.96
    n-hexane 39.28
    ethylene glycol 32.39
    NMP 604.55
    cyclohexane 135.77
    DMSO 228.26
    n-butyl acetate 398.34
    n-octanol 162.5
    chloroform 2716.24
    n-propyl acetate 274.42
    acetic acid 220.66
    dichloromethane 1912.06
    cyclohexanone 997.82
    propylene glycol 62.94
    isopropyl acetate 245.27
    DMAc 448.68
    2-ethoxyethanol 193.79
    isopentanol 287.86
    n-heptane 40.63
    ethyl formate 332.06
    1,2-dichloroethane 817.33
    n-hexanol 315.12
    2-methoxyethanol 292.69
    isobutyl acetate 223.06
    tetrachloromethane 371.93
    n-pentyl acetate 282.78
    transcutol 530.41
    n-heptanol 186.36
    ethylbenzene 333.03
    MIBK 252.94
    2-propoxyethanol 357.43
    tert-butanol 303.45
    MTBE 292.3
    2-butoxyethanol 249.51
    propionic acid 236.35
    o-xylene 387.93
    formic acid 53.76
    diethyl ether 299.79
    m-xylene 426.62
    p-xylene 470.39
    chlorobenzene 840.89
    dimethyl carbonate 138.18
    n-octane 22.85
    formamide 107.43
    cyclopentanone 947.34
    2-pentanone 379.1
    anisole 456.45
    cyclopentyl methyl ether 401.1
    gamma-butyrolactone 817.09
    1-methoxy-2-propanol 260.71
    pyridine 1348.69
    3-pentanone 303.73
    furfural 797.85
    n-dodecane 21.91
    diethylene glycol 188.25
    diisopropyl ether 104.64
    tert-amyl alcohol 243.88
    acetylacetone 370.99
    n-hexadecane 26.73
    acetophenone 424.31
    methyl propionate 267.55
    isopentyl acetate 369.95
    trichloroethylene 1779.47
    n-nonanol 148.21
    cyclohexanol 395.0
    benzyl alcohol 411.62
    2-ethylhexanol 213.33
    isooctanol 154.16
    dipropyl ether 180.4
    1,2-dichlorobenzene 640.87
    ethyl lactate 120.69
    propylene carbonate 521.23
    n-methylformamide 257.14
    2-pentanol 202.72
    n-pentane 43.04
    1-propoxy-2-propanol 284.04
    1-methoxy-2-propyl acetate 310.62
    2-(2-methoxypropoxy) propanol 229.54
    mesitylene 236.95
    ε-caprolactone 725.91
    p-cymene 207.75
    epichlorohydrin 942.54
    1,1,1-trichloroethane 1017.42
    2-aminoethanol 93.03
    morpholine-4-carbaldehyde 619.67
    sulfolane 564.19
    2,2,4-trimethylpentane 28.65
    2-methyltetrahydrofuran 757.73
    n-hexyl acetate 358.93
    isooctane 24.94
    2-(2-butoxyethoxy)ethanol 289.67
    sec-butyl acetate 201.15
    tert-butyl acetate 253.11
    decalin 62.43
    glycerin 76.71
    diglyme 508.36
    acrylic acid 199.23
    isopropyl myristate 157.61
    n-butyric acid 400.92
    acetyl acetate 262.91
    di(2-ethylhexyl) phthalate 178.27
    ethyl propionate 218.28
    nitromethane 416.78
    1,2-diethoxyethane 304.78
    benzonitrile 740.51
    trioctyl phosphate 113.27
    1-bromopropane 535.59
    gamma-valerolactone 1027.12
    n-decanol 112.65
    triethyl phosphate 139.4
    4-methyl-2-pentanol 141.11
    propionitrile 454.02
    vinylene carbonate 568.99
    1,1,2-trichlorotrifluoroethane 449.52
    DMS 282.09
    cumene 202.97
    2-octanol 141.14
    2-hexanone 311.59
    octyl acetate 191.0
    limonene 242.03
    1,2-dimethoxyethane 467.31
    ethyl orthosilicate 135.43
    tributyl phosphate 132.11
    diacetone alcohol 244.19
    N,N-dimethylaniline 270.9
    acrylonitrile 523.84
    aniline 588.9
    1,3-propanediol 171.69
    bromobenzene 908.16
    dibromomethane 1230.11
    1,1,2,2-tetrachloroethane 1233.97
    2-methyl-cyclohexyl acetate 272.6
    tetrabutyl urea 170.49
    diisobutyl methanol 124.29
    2-phenylethanol 445.17
    styrene 414.29
    dioctyl adipate 210.97
    dimethyl sulfate 172.73
    ethyl butyrate 270.62
    methyl lactate 117.73
    butyl lactate 196.04
    diethyl carbonate 202.66
    propanediol butyl ether 197.18
    triethyl orthoformate 192.66
    p-tert-butyltoluene 183.53
    methyl 4-tert-butylbenzoate 292.82
    morpholine 975.56
    tert-butylamine 211.11
    n-dodecanol 89.89
    dimethoxymethane 330.75
    ethylene carbonate 461.39
    cyrene 279.12
    2-ethoxyethyl acetate 333.93
    2-ethylhexyl acetate 307.74
    1,2,4-trichlorobenzene 717.3
    4-methylpyridine 1288.66
    dibutyl ether 178.12
    2,6-dimethyl-4-heptanol 124.29
    DEF 347.04
    dimethyl isosorbide 433.62
    tetrachloroethylene 790.11
    eugenol 289.02
    triacetin 288.21
    span 80 237.99
    1,4-butanediol 82.01
    1,1-dichloroethane 982.61
    2-methyl-1-pentanol 238.39
    methyl formate 227.38
    2-methyl-1-butanol 274.1
    n-decane 34.72
    butyronitrile 505.59
    3,7-dimethyl-1-octanol 153.45
    1-chlorooctane 140.13
    1-chlorotetradecane 62.08
    n-nonane 31.32
    undecane 26.81
    tert-butylcyclohexane 53.41
    cyclooctane 38.05
    cyclopentanol 380.67
    tetrahydropyran 994.06
    tert-amyl methyl ether 197.47
    2,5,8-trioxanonane 353.91
    1-hexene 167.15
    2-isopropoxyethanol 174.92
    2,2,2-trifluoroethanol 103.61
    methyl butyrate 307.66

    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

Botanical

Name CAS Botanical Proportion
Calamus (Italy) root 8015-79-0 Acorus calamus L., fam. Araceae 3.24%
Calamus (Mongolia) root 8015-79-0 Acorus calamus L., fam. Araceae 0.5%
Calamus (China) 1a leaf 8015-79-0 Acorus calamus L., fam. Araceae 0.72%
Calamus (China) 1b rhizome 8015-79-0 Acorus calamus L., fam. Araceae 0.73%