2-((1R,2R)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethyl 2-methylbutanoate

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  • Identifiers

    CAS number
    51117-24-9

    Molecular formula
    C15H26O2

    SMILES
    CCC(C)C(=O)OCCC1(CCC1C(=C)C)C

  • Odor profile

    Fruity 67.73%
    Woody 64.36%
    Floral 56.51%
    Sweet 48.52%
    Rose 44.32%
    Berry 41.67%
    Dry 39.12%
    Powdery 36.33%
    Amber 33.75%
    Tobacco 33.19%

    Scent© AI

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    7.56 (neutral)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point est.
    104.81 ˚C

  • Synonyms

    • Fragranyl 2-methylbutyrate
    • NRIGIDJZDUBPCH-UHFFFAOYSA-N
    • 2-((1R,2R)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethyl 2-methylbutanoate
    • Butanoic acid, 2-methyl-, 2-[(1R,2R)-1-methyl-2-(1-methylethenyl)cyclobutyl]ethyl ester,
    • Butanoic acid, 2-methyl-, 2-[1-methyl-2-(1-methylethenyl)cyclobutyl]ethyl ester, trans-

  • Applications

    The potential applications of 2-((1R,2R)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethyl 2-methylbutanoate (CAS 51117-24-9) are centered on fragrance and research: an unsaturated aliphatic ester with two stereocenters and a cyclobutyl-isopropenyl terpenoid motif, it offers a fruity-green-woody odor profile, moderate volatility, and hydrophobicity, making it suitable as a fragrance ingredient in fine perfumes, personal care, fabric care, and air-care where it can add bright, slightly citrus facets and extend dry-down in fruity and herbal accords; in flavor work, 2-methylbutanoate esters are commonly evaluated at trace levels for apple, pear, or tropical nuances, and this molecule may be investigated similarly subject to regulation and safety assessment; in synthesis research, its chiral scaffold and allylic double bond enable selective transformations (hydroboration-oxidation, epoxidation, metathesis) while the ester group allows transesterification, reduction to the alcohol, or amide formation to access derivatives, supporting discovery of novel aroma materials as well as agro/pharma screening; additionally, it can serve as a GC-MS/GC-FID reference for method development in aroma analysis and for odor-threshold and stability/release studies in microencapsulation, noting sensitivity to oxidation/hydrolysis and the need for tight, light-protected storage with optional antioxidant use in formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27350.12
    methanol 22088.55
    isopropanol 25837.4
    water 3.15
    ethyl acetate 23771.61
    n-propanol 20430.1
    acetone 20383.05
    n-butanol 17197.25
    acetonitrile 17963.97
    DMF 15024.11
    toluene 5874.4
    isobutanol 16686.68
    1,4-dioxane 21641.68
    methyl acetate 12743.44
    THF 28469.56
    2-butanone 14419.71
    n-pentanol 7887.78
    sec-butanol 16076.75
    n-hexane 1181.14
    ethylene glycol 1351.94
    NMP 6535.64
    cyclohexane 2375.86
    DMSO 7300.87
    n-butyl acetate 11851.04
    n-octanol 2349.24
    chloroform 21295.57
    n-propyl acetate 8085.7
    acetic acid 11236.79
    dichloromethane 19316.82
    cyclohexanone 14262.73
    propylene glycol 2543.37
    isopropyl acetate 16710.39
    DMAc 7382.97
    2-ethoxyethanol 9014.69
    isopentanol 14995.79
    n-heptane 440.74
    ethyl formate 8124.62
    1,2-dichloroethane 15206.99
    n-hexanol 9535.22
    2-methoxyethanol 17073.58
    isobutyl acetate 5264.0
    tetrachloromethane 3660.28
    n-pentyl acetate 4827.64
    transcutol 25392.25
    n-heptanol 2347.07
    ethylbenzene 2388.17
    MIBK 9374.5
    2-propoxyethanol 13480.76
    tert-butanol 26263.62
    MTBE 32805.28
    2-butoxyethanol 4533.52
    propionic acid 7161.36
    o-xylene 2651.64
    formic acid 3158.46
    diethyl ether 29862.49
    m-xylene 3930.08
    p-xylene 2799.62
    chlorobenzene 6558.73
    dimethyl carbonate 3560.91
    n-octane 190.69
    formamide 5795.28
    cyclopentanone 12917.5
    2-pentanone 15239.1
    anisole 5516.96
    cyclopentyl methyl ether 15034.76
    gamma-butyrolactone 13084.16
    1-methoxy-2-propanol 14859.33
    pyridine 11806.45
    3-pentanone 8498.7
    furfural 8369.49
    n-dodecane 130.24
    diethylene glycol 6097.78
    diisopropyl ether 7997.24
    tert-amyl alcohol 16244.35
    acetylacetone 12410.56
    n-hexadecane 159.35
    acetophenone 3356.38
    methyl propionate 11400.41
    isopentyl acetate 10715.06
    trichloroethylene 20819.06
    n-nonanol 1942.49
    cyclohexanol 11199.82
    benzyl alcohol 3444.04
    2-ethylhexanol 3585.01
    isooctanol 2099.63
    dipropyl ether 5756.48
    1,2-dichlorobenzene 4944.39
    ethyl lactate 1941.17
    propylene carbonate 7074.1
    n-methylformamide 9281.06
    2-pentanol 13453.56
    n-pentane 1633.62
    1-propoxy-2-propanol 8684.64
    1-methoxy-2-propyl acetate 10042.83
    2-(2-methoxypropoxy) propanol 3487.62
    mesitylene 2328.09
    ε-caprolactone 12439.23
    p-cymene 1172.73
    epichlorohydrin 20674.57
    1,1,1-trichloroethane 14393.51
    2-aminoethanol 4843.43
    morpholine-4-carbaldehyde 9744.72
    sulfolane 8122.56
    2,2,4-trimethylpentane 755.71
    2-methyltetrahydrofuran 23784.26
    n-hexyl acetate 6398.39
    isooctane 793.72
    2-(2-butoxyethoxy)ethanol 5967.59
    sec-butyl acetate 6786.3
    tert-butyl acetate 14643.97
    decalin 759.06
    glycerin 2432.54
    diglyme 10343.2
    acrylic acid 4062.99
    isopropyl myristate 1766.57
    n-butyric acid 15848.64
    acetyl acetate 9129.22
    di(2-ethylhexyl) phthalate 1187.18
    ethyl propionate 6651.48
    nitromethane 16389.94
    1,2-diethoxyethane 12771.75
    benzonitrile 5078.45
    trioctyl phosphate 912.32
    1-bromopropane 11363.4
    gamma-valerolactone 16535.0
    n-decanol 1286.36
    triethyl phosphate 1307.69
    4-methyl-2-pentanol 6688.82
    propionitrile 12794.6
    vinylene carbonate 5989.85
    1,1,2-trichlorotrifluoroethane 7338.93
    DMS 4222.63
    cumene 1538.21
    2-octanol 1859.76
    2-hexanone 6537.39
    octyl acetate 2159.45
    limonene 2102.32
    1,2-dimethoxyethane 14659.63
    ethyl orthosilicate 1524.83
    tributyl phosphate 1404.14
    diacetone alcohol 9679.75
    N,N-dimethylaniline 2637.45
    acrylonitrile 9544.7
    aniline 6526.66
    1,3-propanediol 9562.92
    bromobenzene 6722.27
    dibromomethane 12798.81
    1,1,2,2-tetrachloroethane 15882.4
    2-methyl-cyclohexyl acetate 3207.95
    tetrabutyl urea 1369.01
    diisobutyl methanol 1994.53
    2-phenylethanol 4152.41
    styrene 3112.02
    dioctyl adipate 1940.95
    dimethyl sulfate 3227.29
    ethyl butyrate 5802.4
    methyl lactate 3067.03
    butyl lactate 2692.2
    diethyl carbonate 2928.61
    propanediol butyl ether 3350.02
    triethyl orthoformate 3166.09
    p-tert-butyltoluene 1236.98
    methyl 4-tert-butylbenzoate 2686.27
    morpholine 28955.09
    tert-butylamine 16907.64
    n-dodecanol 883.64
    dimethoxymethane 14642.1
    ethylene carbonate 6176.21
    cyrene 1935.98
    2-ethoxyethyl acetate 6808.59
    2-ethylhexyl acetate 6787.81
    1,2,4-trichlorobenzene 5124.96
    4-methylpyridine 14450.59
    dibutyl ether 4730.46
    2,6-dimethyl-4-heptanol 1994.53
    DEF 12763.79
    dimethyl isosorbide 5359.05
    tetrachloroethylene 9481.27
    eugenol 2215.79
    triacetin 3312.42
    span 80 2516.41
    1,4-butanediol 2560.82
    1,1-dichloroethane 19135.58
    2-methyl-1-pentanol 6873.9
    methyl formate 6040.18
    2-methyl-1-butanol 12401.28
    n-decane 271.99
    butyronitrile 16066.44
    3,7-dimethyl-1-octanol 2930.29
    1-chlorooctane 1599.47
    1-chlorotetradecane 489.32
    n-nonane 261.41
    undecane 180.1
    tert-butylcyclohexane 779.49
    cyclooctane 584.55
    cyclopentanol 9454.82
    tetrahydropyran 28887.04
    tert-amyl methyl ether 14221.16
    2,5,8-trioxanonane 5434.44
    1-hexene 4629.51
    2-isopropoxyethanol 6632.82
    2,2,2-trifluoroethanol 2953.24
    methyl butyrate 8419.97

    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
Achillea wilhelmsii (Egypt) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.5%