Butyl cyclohex-3-ene-1-carboxylate

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  • Identifiers

    CAS number
    37981-14-9

    Molecular formula
    C11H18O2

    SMILES
    CCCCOC(=O)C1CCC=CC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 78.81%
    Floral 59.41%
    Green 57.57%
    Sweet 49.04%
    Herbal 41.44%
    Apple 38.98%
    Jasmin 37.33%
    Pineapple 36.71%
    Balsamic 31.84%
    Waxy 31.35%

     

    Flavor
    Fruity 72.04%
    Pineapple 42.24%
    Fruit 40.04%
    Berry 29.32%
    Cheese 28.8%
    Apple 25.72%
    Tropical 25.65%
    Green 23.31%
    Fatty 20.38%
    Plant 20.14%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.12 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    234°C

    Flash point

    • 106.55 ˚C est.

  • Synonyms

    • Butyl cyclohex-3-ene-1-carboxylate
    • 37981-14-9
    • EINECS 253-737-7
    • AI3-33541
    • DTXSID70958968
    • 3-Cyclohexene-1-carboxylic acid, butyl ester
    • RefChem:571728
    • DTXCID101386860
    • 253-737-7
    • 3-Cyclohexene-1-carboxylicacid, butyl ester
    • SCHEMBL108178
    • SCHEMBL11163750
    • QEMXXENZTVUGPT-UHFFFAOYSA-N
    • MFCD23715432
    • AS-78289
    • NS00056937
    • D93455
    • 37981-14-9

  • Applications

    Butyl cyclohex-3-ene-1-carboxylate is commonly employed as a fragrance ingredient and fragrance intermediate. In cosmetic and personal care formulations it contributes odor. In household products and air fresheners it is added to impart scent. In coatings, paints and inks it may be used as a fragrance additive. In industrial manufacturing it is evaluated as an aroma chemical and may serve as an intermediate in the synthesis of other fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2233.0
    methanol 2169.52
    isopropanol 1685.73
    water 0.47
    ethyl acetate 1815.97
    n-propanol 1606.35
    acetone 2497.22
    n-butanol 1688.99
    acetonitrile 2077.3
    DMF 2122.6
    toluene 957.98
    isobutanol 1425.14
    1,4-dioxane 2230.24
    methyl acetate 1406.36
    THF 2259.53
    2-butanone 1784.43
    n-pentanol 1174.26
    sec-butanol 1570.23
    n-hexane 310.82
    ethylene glycol 150.11
    NMP 1485.68
    cyclohexane 568.93
    DMSO 1817.29
    n-butyl acetate 1737.42
    n-octanol 677.48
    chloroform 5870.0
    n-propyl acetate 1255.17
    acetic acid 1949.57
    dichloromethane 4903.56
    cyclohexanone 2510.91
    propylene glycol 303.77
    isopropyl acetate 1136.77
    DMAc 1416.63
    2-ethoxyethanol 947.09
    isopentanol 1523.57
    n-heptane 135.76
    ethyl formate 1138.25
    1,2-dichloroethane 2954.31
    n-hexanol 1241.29
    2-methoxyethanol 1412.45
    isobutyl acetate 736.67
    tetrachloromethane 625.51
    n-pentyl acetate 962.61
    transcutol 4329.19
    n-heptanol 548.44
    ethylbenzene 605.97
    MIBK 905.99
    2-propoxyethanol 1236.6
    tert-butanol 1725.63
    MTBE 1588.37
    2-butoxyethanol 761.77
    propionic acid 1184.48
    o-xylene 527.78
    formic acid 353.89
    diethyl ether 1791.98
    m-xylene 565.14
    p-xylene 754.23
    chlorobenzene 1815.12
    dimethyl carbonate 387.4
    n-octane 77.01
    formamide 579.84
    cyclopentanone 2146.64
    2-pentanone 1626.63
    anisole 1002.27
    cyclopentyl methyl ether 1225.08
    gamma-butyrolactone 2174.29
    1-methoxy-2-propanol 1124.91
    pyridine 2802.67
    3-pentanone 1004.41
    furfural 1829.27
    n-dodecane 67.37
    diethylene glycol 678.1
    diisopropyl ether 496.54
    tert-amyl alcohol 1458.48
    acetylacetone 1437.56
    n-hexadecane 78.13
    acetophenone 939.38
    methyl propionate 1042.4
    isopentyl acetate 1421.32
    trichloroethylene 5300.71
    n-nonanol 548.92
    cyclohexanol 1547.73
    benzyl alcohol 844.09
    2-ethylhexanol 739.57
    isooctanol 481.46
    dipropyl ether 692.96
    1,2-dichlorobenzene 1386.2
    ethyl lactate 399.28
    propylene carbonate 1356.07
    n-methylformamide 1058.08
    2-pentanol 1259.96
    n-pentane 242.61
    1-propoxy-2-propanol 981.7
    1-methoxy-2-propyl acetate 921.01
    2-(2-methoxypropoxy) propanol 767.94
    mesitylene 371.28
    ε-caprolactone 2035.6
    p-cymene 318.48
    epichlorohydrin 2605.05
    1,1,1-trichloroethane 2690.6
    2-aminoethanol 454.12
    morpholine-4-carbaldehyde 1464.07
    sulfolane 1866.2
    2,2,4-trimethylpentane 123.0
    2-methyltetrahydrofuran 2024.53
    n-hexyl acetate 1340.65
    isooctane 115.37
    2-(2-butoxyethoxy)ethanol 1101.41
    sec-butyl acetate 796.99
    tert-butyl acetate 977.91
    decalin 215.33
    glycerin 366.96
    diglyme 1873.89
    acrylic acid 936.12
    isopropyl myristate 448.54
    n-butyric acid 2169.8
    acetyl acetate 1081.16
    di(2-ethylhexyl) phthalate 371.13
    ethyl propionate 899.95
    nitromethane 2427.51
    1,2-diethoxyethane 1502.97
    benzonitrile 1629.63
    trioctyl phosphate 267.31
    1-bromopropane 2009.14
    gamma-valerolactone 2183.77
    n-decanol 375.09
    triethyl phosphate 332.9
    4-methyl-2-pentanol 647.21
    propionitrile 1697.61
    vinylene carbonate 1304.61
    1,1,2-trichlorotrifluoroethane 1515.48
    DMS 717.96
    cumene 382.34
    2-octanol 459.1
    2-hexanone 1225.07
    octyl acetate 569.72
    limonene 483.92
    1,2-dimethoxyethane 1751.75
    ethyl orthosilicate 328.49
    tributyl phosphate 365.99
    diacetone alcohol 873.91
    N,N-dimethylaniline 589.87
    acrylonitrile 1724.4
    aniline 1159.67
    1,3-propanediol 898.46
    bromobenzene 2038.05
    dibromomethane 3523.43
    1,1,2,2-tetrachloroethane 4056.09
    2-methyl-cyclohexyl acetate 633.99
    tetrabutyl urea 443.85
    diisobutyl methanol 400.57
    2-phenylethanol 827.28
    styrene 901.5
    dioctyl adipate 562.1
    dimethyl sulfate 482.12
    ethyl butyrate 951.58
    methyl lactate 412.14
    butyl lactate 620.47
    diethyl carbonate 621.09
    propanediol butyl ether 789.42
    triethyl orthoformate 552.35
    p-tert-butyltoluene 295.25
    methyl 4-tert-butylbenzoate 652.1
    morpholine 2597.56
    tert-butylamine 1236.75
    n-dodecanol 279.87
    dimethoxymethane 1029.69
    ethylene carbonate 1136.65
    cyrene 523.76
    2-ethoxyethyl acetate 1061.73
    2-ethylhexyl acetate 1018.68
    1,2,4-trichlorobenzene 1460.41
    4-methylpyridine 2658.69
    dibutyl ether 920.98
    2,6-dimethyl-4-heptanol 400.57
    DEF 1536.05
    dimethyl isosorbide 988.05
    tetrachloroethylene 2406.73
    eugenol 672.66
    triacetin 843.07
    span 80 739.97
    1,4-butanediol 355.58
    1,1-dichloroethane 3416.4
    2-methyl-1-pentanol 1070.26
    methyl formate 757.66
    2-methyl-1-butanol 1416.4
    n-decane 118.57
    butyronitrile 2259.14
    3,7-dimethyl-1-octanol 628.08
    1-chlorooctane 505.87
    1-chlorotetradecane 191.37
    n-nonane 118.18
    undecane 85.38
    tert-butylcyclohexane 188.05
    cyclooctane 136.88
    cyclopentanol 1236.96
    tetrahydropyran 2844.16
    tert-amyl methyl ether 954.03
    2,5,8-trioxanonane 1164.51
    1-hexene 1033.11
    2-isopropoxyethanol 727.3
    2,2,2-trifluoroethanol 400.23
    methyl butyrate 1403.83

    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