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

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  • Identifiers

    CAS number
    51117-23-8

    Molecular formula
    C14H24O2

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

  • Odor profile

    Fragrance
    Fruity 67.53%
    Woody 67.43%
    Sweet 61.77%
    Floral 60.34%
    Rose 43.51%
    Powdery 42.4%
    Berry 41.47%
    Dry 39.9%
    Amber 34.01%
    Violet 33.69%

     

    Flavor
    Fruity 59.05%
    Woody 52.48%
    Floral 44.21%
    Sweet 43.62%
    Tropical 42.7%
    Green 39.24%
    Bergamot 36.18%
    Rose 33.4%
    Herbal 33.19%
    Berry 31.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    7.91 (neutral)

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 96.1 ˚C est.

  • Synonyms

    • Fragranyl isobutyrate
    • FVDDHXILHJBLOF-UHFFFAOYSA-N
    • 2-((1R,2R)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethyl isobutyrate
    • Propanoic acid, 2-methyl-, 2-[(1R,2R)-1-methyl-2-(1-methylethenyl)cyclobutyl]ethyl ester,
    • Propanoic acid, 2-methyl-, 2-[1-methyl-2-(1-methylethenyl)cyclobutyl]ethyl ester, trans-

  • Applications

    2-((1R,2R)-1-Methyl-2-(prop-1-en-2-yl)cyclobutyl)ethyl isobutyrate (CAS 51117-23-8) is primarily encountered as a niche chiral building block and fragrance-related intermediate. In perfumery and cosmetics, the ester can function as a fragrance ingredient or fixative within formulations, contributing distinctive aroma character from its cyclobutyl and alkenyl motif. It may be used as a chiral precursor in pharmaceutical synthesis, offering stereochemical handles for enantioenriched intermediates. In industrial manufacturing, it is explored as a specialty intermediate for polymers and coatings, serving as a functionalized building block in material development. It can also be employed as a starting material for synthesis of more complex aroma compounds in fragrance chemistry, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14704.28
    methanol 12660.19
    isopropanol 13852.72
    water 5.05
    ethyl acetate 13960.76
    n-propanol 11172.2
    acetone 11739.61
    n-butanol 10267.51
    acetonitrile 10221.06
    DMF 10828.48
    toluene 3948.03
    isobutanol 9893.93
    1,4-dioxane 13609.25
    methyl acetate 7944.25
    THF 18155.01
    2-butanone 8407.77
    n-pentanol 5412.2
    sec-butanol 9295.12
    n-hexane 988.46
    ethylene glycol 1199.89
    NMP 5240.9
    cyclohexane 1537.04
    DMSO 4782.46
    n-butyl acetate 7600.93
    n-octanol 1789.63
    chloroform 15061.86
    n-propyl acetate 5250.85
    acetic acid 8570.87
    dichloromethane 12615.3
    cyclohexanone 8990.65
    propylene glycol 2026.36
    isopropyl acetate 11212.55
    DMAc 6399.94
    2-ethoxyethanol 6572.11
    isopentanol 9920.08
    n-heptane 328.44
    ethyl formate 5112.77
    1,2-dichloroethane 9768.37
    n-hexanol 6578.35
    2-methoxyethanol 11432.31
    isobutyl acetate 3759.31
    tetrachloromethane 2816.65
    n-pentyl acetate 3282.45
    transcutol 17701.59
    n-heptanol 1833.0
    ethylbenzene 1755.09
    MIBK 6554.46
    2-propoxyethanol 9608.4
    tert-butanol 16018.32
    MTBE 19951.5
    2-butoxyethanol 3550.63
    propionic acid 5021.29
    o-xylene 2015.76
    formic acid 2780.44
    diethyl ether 17040.48
    m-xylene 2887.05
    p-xylene 2137.39
    chlorobenzene 4416.22
    dimethyl carbonate 2680.18
    n-octane 141.65
    formamide 4518.61
    cyclopentanone 8363.44
    2-pentanone 9479.26
    anisole 3926.33
    cyclopentyl methyl ether 10210.66
    gamma-butyrolactone 8749.14
    1-methoxy-2-propanol 9587.29
    pyridine 7097.66
    3-pentanone 5456.46
    furfural 6144.99
    n-dodecane 91.91
    diethylene glycol 4869.09
    diisopropyl ether 5568.67
    tert-amyl alcohol 10832.12
    acetylacetone 8558.5
    n-hexadecane 110.11
    acetophenone 2570.83
    methyl propionate 7018.15
    isopentyl acetate 7467.32
    trichloroethylene 14438.44
    n-nonanol 1478.81
    cyclohexanol 7211.79
    benzyl alcohol 2515.93
    2-ethylhexanol 2687.26
    isooctanol 1657.32
    dipropyl ether 3771.98
    1,2-dichlorobenzene 3619.19
    ethyl lactate 1521.91
    propylene carbonate 5210.1
    n-methylformamide 6318.18
    2-pentanol 8494.7
    n-pentane 1184.91
    1-propoxy-2-propanol 6118.59
    1-methoxy-2-propyl acetate 7396.75
    2-(2-methoxypropoxy) propanol 2729.15
    mesitylene 1747.56
    ε-caprolactone 8122.45
    p-cymene 919.09
    epichlorohydrin 13909.33
    1,1,1-trichloroethane 10418.43
    2-aminoethanol 3391.15
    morpholine-4-carbaldehyde 7823.19
    sulfolane 5831.91
    2,2,4-trimethylpentane 637.88
    2-methyltetrahydrofuran 14950.94
    n-hexyl acetate 4495.03
    isooctane 634.34
    2-(2-butoxyethoxy)ethanol 4359.59
    sec-butyl acetate 4830.05
    tert-butyl acetate 10657.06
    decalin 592.01
    glycerin 2190.91
    diglyme 7751.58
    acrylic acid 3119.48
    isopropyl myristate 1291.64
    n-butyric acid 10150.76
    acetyl acetate 6710.81
    di(2-ethylhexyl) phthalate 944.13
    ethyl propionate 4390.99
    nitromethane 11777.82
    1,2-diethoxyethane 7973.91
    benzonitrile 3431.14
    trioctyl phosphate 720.85
    1-bromopropane 6911.78
    gamma-valerolactone 11123.76
    n-decanol 966.32
    triethyl phosphate 1066.76
    4-methyl-2-pentanol 4876.08
    propionitrile 6992.59
    vinylene carbonate 4345.33
    1,1,2-trichlorotrifluoroethane 5950.93
    DMS 3230.83
    cumene 1231.2
    2-octanol 1392.63
    2-hexanone 4370.72
    octyl acetate 1591.87
    limonene 1583.6
    1,2-dimethoxyethane 10123.74
    ethyl orthosilicate 1246.06
    tributyl phosphate 1094.51
    diacetone alcohol 7356.44
    N,N-dimethylaniline 2225.89
    acrylonitrile 5802.07
    aniline 4390.76
    1,3-propanediol 6475.64
    bromobenzene 4490.8
    dibromomethane 8228.52
    1,1,2,2-tetrachloroethane 11565.24
    2-methyl-cyclohexyl acetate 2419.4
    tetrabutyl urea 1073.18
    diisobutyl methanol 1509.72
    2-phenylethanol 3097.97
    styrene 2209.1
    dioctyl adipate 1455.69
    dimethyl sulfate 2644.1
    ethyl butyrate 3843.7
    methyl lactate 2390.16
    butyl lactate 2100.37
    diethyl carbonate 2100.81
    propanediol butyl ether 2631.65
    triethyl orthoformate 2381.83
    p-tert-butyltoluene 984.41
    methyl 4-tert-butylbenzoate 2163.81
    morpholine 17097.01
    tert-butylamine 10814.4
    n-dodecanol 664.91
    dimethoxymethane 9741.47
    ethylene carbonate 4360.55
    cyrene 1640.36
    2-ethoxyethyl acetate 4763.26
    2-ethylhexyl acetate 4825.64
    1,2,4-trichlorobenzene 3942.42
    4-methylpyridine 9048.58
    dibutyl ether 2982.39
    2,6-dimethyl-4-heptanol 1509.72
    DEF 8882.72
    dimethyl isosorbide 4054.68
    tetrachloroethylene 7238.48
    eugenol 1741.32
    triacetin 2620.57
    span 80 1949.8
    1,4-butanediol 1944.53
    1,1-dichloroethane 12447.52
    2-methyl-1-pentanol 5074.92
    methyl formate 4274.12
    2-methyl-1-butanol 8751.14
    n-decane 193.28
    butyronitrile 8985.87
    3,7-dimethyl-1-octanol 2247.7
    1-chlorooctane 1177.75
    1-chlorotetradecane 348.65
    n-nonane 183.78
    undecane 126.78
    tert-butylcyclohexane 651.75
    cyclooctane 420.32
    cyclopentanol 5940.35
    tetrahydropyran 15416.97
    tert-amyl methyl ether 10051.43
    2,5,8-trioxanonane 4067.78
    1-hexene 3344.93
    2-isopropoxyethanol 4907.34
    2,2,2-trifluoroethanol 2604.61
    methyl butyrate 5392.96

    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 0.4%