(1R,2S,5R)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-yl 3-methylbutanoate

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  • Identifiers

    Molecular formula
    C15H24O2

    SMILES
    CC1=CC(C2CC1C2(C)C)OC(=O)CC(C)C

  • Odor profile

    Herbal 82.26%
    Fruity 80.38%
    Mint 56.2%
    Woody 55.69%
    Spicy 50.49%
    Pine 47.25%
    Balsamic 46.27%
    Camphoreous 38.53%
    Sweet 37.02%
    Cooling 35.91%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    236.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point est.
    108.32 ˚C

  • Synonyms

    • trans-Verbenyl isovalerate
    • SCHEMBL20735152
    • RYICZYJEOUZTHU-UHFFFAOYSA-N
    • (1R,2S,5R)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-yl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-yl ester, (1.alpha.,2.alpha.,5.alpha.)-

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 618.24
    methanol 493.38
    isopropanol 637.5
    water 2.31
    ethyl acetate 680.51
    n-propanol 522.94
    acetone 719.1
    n-butanol 525.43
    acetonitrile 530.13
    DMF 735.54
    toluene 486.3
    isobutanol 458.84
    1,4-dioxane 1338.0
    methyl acetate 567.71
    THF 1808.36
    2-butanone 586.7
    n-pentanol 322.11
    sec-butanol 526.71
    n-hexane 91.88
    ethylene glycol 107.11
    NMP 819.67
    cyclohexane 203.23
    DMSO 407.39
    n-butyl acetate 646.9
    n-octanol 314.81
    chloroform 2200.23
    n-propyl acetate 377.93
    acetic acid 743.94
    dichloromethane 1548.39
    cyclohexanone 972.32
    propylene glycol 236.04
    isopropyl acetate 531.13
    DMAc 594.88
    2-ethoxyethanol 374.45
    isopentanol 539.91
    n-heptane 61.84
    ethyl formate 387.62
    1,2-dichloroethane 931.86
    n-hexanol 626.18
    2-methoxyethanol 653.59
    isobutyl acetate 316.89
    tetrachloromethane 318.21
    n-pentyl acetate 401.99
    transcutol 1712.23
    n-heptanol 289.33
    ethylbenzene 261.84
    MIBK 433.86
    2-propoxyethanol 789.31
    tert-butanol 719.87
    MTBE 669.58
    2-butoxyethanol 446.47
    propionic acid 466.63
    o-xylene 320.93
    formic acid 237.11
    diethyl ether 577.95
    m-xylene 411.98
    p-xylene 369.52
    chlorobenzene 717.47
    dimethyl carbonate 267.23
    n-octane 32.25
    formamide 290.56
    cyclopentanone 976.94
    2-pentanone 556.9
    anisole 421.37
    cyclopentyl methyl ether 781.47
    gamma-butyrolactone 1104.94
    1-methoxy-2-propanol 634.94
    pyridine 836.25
    3-pentanone 413.05
    furfural 873.13
    n-dodecane 31.59
    diethylene glycol 524.7
    diisopropyl ether 283.6
    tert-amyl alcohol 550.02
    acetylacetone 636.46
    n-hexadecane 37.07
    acetophenone 378.34
    methyl propionate 490.07
    isopentyl acetate 667.47
    trichloroethylene 1841.38
    n-nonanol 281.48
    cyclohexanol 618.56
    benzyl alcohol 348.37
    2-ethylhexanol 363.19
    isooctanol 249.2
    dipropyl ether 306.4
    1,2-dichlorobenzene 628.99
    ethyl lactate 212.32
    propylene carbonate 740.58
    n-methylformamide 385.83
    2-pentanol 453.51
    n-pentane 97.64
    1-propoxy-2-propanol 607.02
    1-methoxy-2-propyl acetate 670.64
    2-(2-methoxypropoxy) propanol 471.22
    mesitylene 270.08
    ε-caprolactone 918.74
    p-cymene 185.32
    epichlorohydrin 1330.09
    1,1,1-trichloroethane 1077.98
    2-aminoethanol 268.74
    morpholine-4-carbaldehyde 886.56
    sulfolane 884.14
    2,2,4-trimethylpentane 68.16
    2-methyltetrahydrofuran 1215.35
    n-hexyl acetate 644.76
    isooctane 65.95
    2-(2-butoxyethoxy)ethanol 645.1
    sec-butyl acetate 322.19
    tert-butyl acetate 569.65
    decalin 98.43
    glycerin 277.43
    diglyme 921.29
    acrylic acid 400.9
    isopropyl myristate 247.27
    n-butyric acid 672.33
    acetyl acetate 530.85
    di(2-ethylhexyl) phthalate 236.32
    ethyl propionate 342.05
    nitromethane 860.65
    1,2-diethoxyethane 632.36
    benzonitrile 536.82
    trioctyl phosphate 176.5
    1-bromopropane 581.53
    gamma-valerolactone 1230.77
    n-decanol 210.15
    triethyl phosphate 187.77
    4-methyl-2-pentanol 340.99
    propionitrile 403.59
    vinylene carbonate 683.24
    1,1,2-trichlorotrifluoroethane 770.79
    DMS 494.09
    cumene 195.34
    2-octanol 219.95
    2-hexanone 376.3
    octyl acetate 317.33
    limonene 265.45
    1,2-dimethoxyethane 649.51
    ethyl orthosilicate 191.1
    tributyl phosphate 223.21
    diacetone alcohol 544.61
    N,N-dimethylaniline 273.02
    acrylonitrile 423.25
    aniline 538.43
    1,3-propanediol 426.88
    bromobenzene 748.29
    dibromomethane 1041.49
    1,1,2,2-tetrachloroethane 1509.08
    2-methyl-cyclohexyl acetate 359.87
    tetrabutyl urea 244.26
    diisobutyl methanol 213.82
    2-phenylethanol 514.17
    styrene 290.05
    dioctyl adipate 306.67
    dimethyl sulfate 330.41
    ethyl butyrate 376.38
    methyl lactate 286.63
    butyl lactate 329.54
    diethyl carbonate 270.79
    propanediol butyl ether 464.42
    triethyl orthoformate 284.93
    p-tert-butyltoluene 185.43
    methyl 4-tert-butylbenzoate 408.54
    morpholine 1340.91
    tert-butylamine 493.6
    n-dodecanol 160.81
    dimethoxymethane 557.62
    ethylene carbonate 602.27
    cyrene 358.71
    2-ethoxyethyl acetate 560.29
    2-ethylhexyl acetate 522.97
    1,2,4-trichlorobenzene 720.31
    4-methylpyridine 923.87
    dibutyl ether 340.39
    2,6-dimethyl-4-heptanol 213.82
    DEF 527.14
    dimethyl isosorbide 720.56
    tetrachloroethylene 908.36
    eugenol 364.3
    triacetin 490.93
    span 80 446.16
    1,4-butanediol 162.76
    1,1-dichloroethane 1122.19
    2-methyl-1-pentanol 355.23
    methyl formate 341.73
    2-methyl-1-butanol 468.83
    n-decane 55.08
    butyronitrile 518.75
    3,7-dimethyl-1-octanol 342.33
    1-chlorooctane 228.2
    1-chlorotetradecane 95.11
    n-nonane 52.36
    undecane 40.43
    tert-butylcyclohexane 89.64
    cyclooctane 75.03
    cyclopentanol 610.25
    tetrahydropyran 1263.83
    tert-amyl methyl ether 447.89
    2,5,8-trioxanonane 597.92
    1-hexene 240.55
    2-isopropoxyethanol 343.14
    2,2,2-trifluoroethanol 316.68
    methyl butyrate 423.56

    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
Angelica root (Finland) 1 8015-64-3 Angelica archangelica L., fam. Apiaceae (Umbelliferae) 0.17%