(4-Methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate

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  • Identifiers

    CAS number
    72747-24-1

    Molecular formula
    C12H20O2

    SMILES
    CC1CC(C2(C1C2)C(C)C)OC(=O)C

    Retention indicies (RI)

    • DB5: 1291.0

  • Odor profile

    Woody 75.55%
    Herbal 72.84%
    Fresh 56.77%
    Mint 56.56%
    Fruity 47.4%
    Balsamic 47.13%
    Pine 46.13%
    Cooling 45.23%
    Camphoreous 44.38%
    Spicy 43.53%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    230°C

    Flash point est.
    85.82 ˚C

  • Applications

    (4-Methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) acetate (CAS 72747-24-1) is explored in fragrance R&D as a specialty odorant, where bicyclic acetate esters can contribute fresh, woody, or camphoraceous nuances depending on the blend; it is also used as a rigid chiral scaffold/synthetic intermediate in organic chemistry (supporting stereoselective transformations and ester–alcohol interconversions), as a GC/LC–MS reference/standard, and as a toxicological reference to optimize consumer products (fine fragrance, deodorants, home-care) and to support scale-up from lab to pilot.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 575.2
    methanol 609.38
    isopropanol 783.44
    water 5.35
    ethyl acetate 503.89
    n-propanol 584.59
    acetone 760.86
    n-butanol 499.62
    acetonitrile 639.34
    DMF 765.84
    toluene 488.41
    isobutanol 516.99
    1,4-dioxane 1228.2
    methyl acetate 654.3
    THF 1612.22
    2-butanone 653.84
    n-pentanol 296.68
    sec-butanol 572.36
    n-hexane 36.74
    ethylene glycol 160.56
    NMP 593.13
    cyclohexane 122.58
    DMSO 437.66
    n-butyl acetate 382.93
    n-octanol 189.8
    chloroform 2112.49
    n-propyl acetate 317.35
    acetic acid 397.96
    dichloromethane 1649.5
    cyclohexanone 829.21
    propylene glycol 266.58
    isopropyl acetate 388.45
    DMAc 588.3
    2-ethoxyethanol 371.53
    isopentanol 421.26
    n-heptane 31.61
    ethyl formate 398.46
    1,2-dichloroethane 774.81
    n-hexanol 369.87
    2-methoxyethanol 663.57
    isobutyl acetate 268.77
    tetrachloromethane 336.06
    n-pentyl acetate 257.22
    transcutol 590.97
    n-heptanol 182.0
    ethylbenzene 243.83
    MIBK 339.11
    2-propoxyethanol 538.94
    tert-butanol 731.22
    MTBE 569.13
    2-butoxyethanol 310.95
    propionic acid 411.07
    o-xylene 300.52
    formic acid 152.17
    diethyl ether 433.0
    m-xylene 320.91
    p-xylene 393.45
    chlorobenzene 595.54
    dimethyl carbonate 231.18
    n-octane 19.91
    formamide 253.54
    cyclopentanone 997.7
    2-pentanone 459.71
    anisole 430.32
    cyclopentyl methyl ether 502.83
    gamma-butyrolactone 1044.82
    1-methoxy-2-propanol 578.32
    pyridine 920.02
    3-pentanone 350.09
    furfural 778.22
    n-dodecane 23.05
    diethylene glycol 410.04
    diisopropyl ether 170.92
    tert-amyl alcohol 473.27
    acetylacetone 545.09
    n-hexadecane 27.0
    acetophenone 355.78
    methyl propionate 396.77
    isopentyl acetate 386.94
    trichloroethylene 1424.98
    n-nonanol 168.68
    cyclohexanol 474.63
    benzyl alcohol 361.15
    2-ethylhexanol 201.53
    isooctanol 152.24
    dipropyl ether 175.42
    1,2-dichlorobenzene 484.3
    ethyl lactate 171.44
    propylene carbonate 623.4
    n-methylformamide 417.25
    2-pentanol 372.49
    n-pentane 52.31
    1-propoxy-2-propanol 355.52
    1-methoxy-2-propyl acetate 395.4
    2-(2-methoxypropoxy) propanol 281.16
    mesitylene 200.42
    ε-caprolactone 664.45
    p-cymene 156.44
    epichlorohydrin 1102.68
    1,1,1-trichloroethane 946.69
    2-aminoethanol 305.3
    morpholine-4-carbaldehyde 669.8
    sulfolane 783.1
    2,2,4-trimethylpentane 42.07
    2-methyltetrahydrofuran 942.49
    n-hexyl acetate 367.06
    isooctane 37.63
    2-(2-butoxyethoxy)ethanol 347.02
    sec-butyl acetate 251.15
    tert-butyl acetate 378.53
    decalin 62.03
    glycerin 268.39
    diglyme 598.88
    acrylic acid 336.74
    isopropyl myristate 162.41
    n-butyric acid 487.44
    acetyl acetate 402.35
    di(2-ethylhexyl) phthalate 173.42
    ethyl propionate 276.8
    nitromethane 670.55
    1,2-diethoxyethane 298.06
    benzonitrile 542.69
    trioctyl phosphate 125.51
    1-bromopropane 516.61
    gamma-valerolactone 1030.46
    n-decanol 127.18
    triethyl phosphate 136.41
    4-methyl-2-pentanol 225.16
    propionitrile 563.27
    vinylene carbonate 604.79
    1,1,2-trichlorotrifluoroethane 572.85
    DMS 344.42
    cumene 168.01
    2-octanol 148.71
    2-hexanone 326.59
    octyl acetate 200.1
    limonene 189.91
    1,2-dimethoxyethane 648.6
    ethyl orthosilicate 132.96
    tributyl phosphate 139.95
    diacetone alcohol 363.45
    N,N-dimethylaniline 254.97
    acrylonitrile 636.75
    aniline 488.59
    1,3-propanediol 436.13
    bromobenzene 661.3
    dibromomethane 1031.04
    1,1,2,2-tetrachloroethane 1085.72
    2-methyl-cyclohexyl acetate 256.03
    tetrabutyl urea 165.63
    diisobutyl methanol 137.98
    2-phenylethanol 385.27
    styrene 286.57
    dioctyl adipate 202.23
    dimethyl sulfate 291.68
    ethyl butyrate 259.01
    methyl lactate 242.32
    butyl lactate 207.81
    diethyl carbonate 208.47
    propanediol butyl ether 277.11
    triethyl orthoformate 183.79
    p-tert-butyltoluene 155.92
    methyl 4-tert-butylbenzoate 290.77
    morpholine 1084.39
    tert-butylamine 458.74
    n-dodecanol 100.29
    dimethoxymethane 556.02
    ethylene carbonate 525.04
    cyrene 293.05
    2-ethoxyethyl acetate 335.16
    2-ethylhexyl acetate 290.04
    1,2,4-trichlorobenzene 574.82
    4-methylpyridine 859.63
    dibutyl ether 173.13
    2,6-dimethyl-4-heptanol 137.98
    DEF 375.05
    dimethyl isosorbide 465.76
    tetrachloroethylene 681.09
    eugenol 276.44
    triacetin 314.16
    span 80 253.16
    1,4-butanediol 183.82
    1,1-dichloroethane 1083.45
    2-methyl-1-pentanol 272.92
    methyl formate 386.13
    2-methyl-1-butanol 386.53
    n-decane 34.28
    butyronitrile 524.51
    3,7-dimethyl-1-octanol 190.23
    1-chlorooctane 134.84
    1-chlorotetradecane 61.98
    n-nonane 30.48
    undecane 27.41
    tert-butylcyclohexane 55.91
    cyclooctane 36.99
    cyclopentanol 594.95
    tetrahydropyran 959.01
    tert-amyl methyl ether 322.21
    2,5,8-trioxanonane 403.67
    1-hexene 144.47
    2-isopropoxyethanol 304.59
    2,2,2-trifluoroethanol 221.78
    methyl butyrate 353.05

    Scent© AI

1 3

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
Wormwood (Mugwort) (India) 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 11.5%
Artemisia roxburghiana (Himalaya) Artemisia roxburghiana Wall. ex Bies, var. hypolenca, fam. Asteraceae 1.5%
Sage, dalmatian (Italy) 4 8022-56-8 Salvia officinalis L., fam. Lamiaceae (Labiatae) 0.13%
Acronychia pedunculata (China) Acronychia pedunculata (L.) Miq., fam. Rutaceae 0.99%
Clementine x Lemon (Italy) 2 Citrus clementina Hort. ex Tan. x Citrus limon (L.) Burm., fam. Rutaceae 0.01%
Sage, dalmatian (Albany) 2 8022-56-8 Salvia officinalis L, fam. Lamiaceae (Labiatae) 0.3%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.02%
Lavender (Ukraine) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.03%
Lavender (Australia) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%