3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-

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  • Identifiers

    CAS number
    65114-03-6

    Molecular formula
    C13H22O

    SMILES
    CC1=CCC(C1(C)C)CCC(C)C=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 69.49%
    Floral 43.21%
    Aldehydic 41.64%
    Waxy 40.56%
    Sandalwood 39.97%
    Dry 38.08%
    Green 37.18%
    Fresh 36.95%
    Herbal 35.7%
    Citrus 35.4%

     

    Flavor
    Woody 69.25%
    Green 59.75%
    Herbal 58.86%
    Floral 53.1%
    Citrus 43.4%
    Fresh 35.39%
    Spicy 34.43%
    Sweet 34.33%
    Wood 34.31%
    Herb 33.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.61 (weak base)

    Molecular weight
    194.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    247°C

    Flash point

    • 102.71 ˚C est.

  • Synonyms

    • 65114-03-6
    • alpha,2,2,3-Tetramethylcyclopent-3-ene-1-butyraldehyde
    • EINECS 265-456-7
    • DTXSID80867118
    • 3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-
    • 3-Cyclopentene-1-butanal, .alpha.,2,2,3-tetramethyl-
    • RefChem:500840
    • DTXCID30815326
    • 265-456-7
    • 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal
    • SCHEMBL3964482
    • NS00056553
    • alpha,2,2,3-tetramethyl cyclopent-3-ene-1-butyraldehyde
    • 65114-03-6

  • Applications

    (3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-, CAS 65114-03-6) is commonly used as an organic synthesis intermediate, particularly as a building block for fragrance and flavor compounds; it can also serve as a building block for specialty polymers and plastics used in coatings and inks; in research and development it may function as a pharmaceutical intermediate; it may also find use in cosmetics/personal care formulations as a fragrance-related ingredient; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1335.58
    methanol 1031.62
    isopropanol 1330.82
    water 2.54
    ethyl acetate 2964.86
    n-propanol 1159.3
    acetone 1767.12
    n-butanol 1146.84
    acetonitrile 1863.93
    DMF 1462.21
    toluene 1559.88
    isobutanol 862.59
    1,4-dioxane 3601.81
    methyl acetate 1981.34
    THF 2885.47
    2-butanone 1883.7
    n-pentanol 528.83
    sec-butanol 975.23
    n-hexane 154.53
    ethylene glycol 146.03
    NMP 749.47
    cyclohexane 347.42
    DMSO 827.01
    n-butyl acetate 1444.23
    n-octanol 259.41
    chloroform 4524.9
    n-propyl acetate 1145.06
    acetic acid 744.81
    dichloromethane 3302.12
    cyclohexanone 1730.76
    propylene glycol 295.89
    isopropyl acetate 1796.06
    DMAc 1145.64
    2-ethoxyethanol 854.92
    isopentanol 1095.24
    n-heptane 81.16
    ethyl formate 1115.6
    1,2-dichloroethane 2113.01
    n-hexanol 775.06
    2-methoxyethanol 1493.77
    isobutyl acetate 736.74
    tetrachloromethane 1029.86
    n-pentyl acetate 584.74
    transcutol 3967.89
    n-heptanol 314.85
    ethylbenzene 683.07
    MIBK 991.85
    2-propoxyethanol 1235.09
    tert-butanol 1764.22
    MTBE 2415.49
    2-butoxyethanol 642.21
    propionic acid 823.54
    o-xylene 825.23
    formic acid 270.52
    diethyl ether 2270.35
    m-xylene 925.97
    p-xylene 912.9
    chlorobenzene 1572.17
    dimethyl carbonate 622.97
    n-octane 30.46
    formamide 646.19
    cyclopentanone 1600.52
    2-pentanone 1528.24
    anisole 1523.3
    cyclopentyl methyl ether 1310.08
    gamma-butyrolactone 1721.85
    1-methoxy-2-propanol 1305.02
    pyridine 2503.82
    3-pentanone 1145.0
    furfural 1675.5
    n-dodecane 18.97
    diethylene glycol 684.98
    diisopropyl ether 713.96
    tert-amyl alcohol 1256.66
    acetylacetone 1654.26
    n-hexadecane 23.36
    acetophenone 1024.74
    methyl propionate 1440.47
    isopentyl acetate 1286.19
    trichloroethylene 3862.28
    n-nonanol 244.67
    cyclohexanol 848.06
    benzyl alcohol 796.51
    2-ethylhexanol 444.62
    isooctanol 296.43
    dipropyl ether 734.24
    1,2-dichlorobenzene 1374.35
    ethyl lactate 387.53
    propylene carbonate 1158.36
    n-methylformamide 974.13
    2-pentanol 870.95
    n-pentane 174.25
    1-propoxy-2-propanol 978.54
    1-methoxy-2-propyl acetate 1563.47
    2-(2-methoxypropoxy) propanol 708.82
    mesitylene 621.55
    ε-caprolactone 1648.52
    p-cymene 349.15
    epichlorohydrin 2435.46
    1,1,1-trichloroethane 2865.74
    2-aminoethanol 453.88
    morpholine-4-carbaldehyde 1540.45
    sulfolane 1139.27
    2,2,4-trimethylpentane 107.62
    2-methyltetrahydrofuran 2219.52
    n-hexyl acetate 743.15
    isooctane 107.69
    2-(2-butoxyethoxy)ethanol 960.94
    sec-butyl acetate 1000.38
    tert-butyl acetate 1605.39
    decalin 163.58
    glycerin 329.86
    diglyme 1920.7
    acrylic acid 599.72
    isopropyl myristate 304.3
    n-butyric acid 1473.56
    acetyl acetate 1401.51
    di(2-ethylhexyl) phthalate 278.46
    ethyl propionate 1086.87
    nitromethane 1649.43
    1,2-diethoxyethane 1605.12
    benzonitrile 1185.74
    trioctyl phosphate 165.43
    1-bromopropane 1359.25
    gamma-valerolactone 2272.04
    n-decanol 167.06
    triethyl phosphate 373.39
    4-methyl-2-pentanol 580.25
    propionitrile 1510.29
    vinylene carbonate 1138.01
    1,1,2-trichlorotrifluoroethane 1224.1
    DMS 802.23
    cumene 463.02
    2-octanol 201.46
    2-hexanone 898.44
    octyl acetate 328.87
    limonene 422.76
    1,2-dimethoxyethane 1751.28
    ethyl orthosilicate 393.63
    tributyl phosphate 237.45
    diacetone alcohol 1101.55
    N,N-dimethylaniline 814.86
    acrylonitrile 1620.21
    aniline 1536.22
    1,3-propanediol 752.11
    bromobenzene 1730.27
    dibromomethane 2212.91
    1,1,2,2-tetrachloroethane 2960.68
    2-methyl-cyclohexyl acetate 677.66
    tetrabutyl urea 241.86
    diisobutyl methanol 323.78
    2-phenylethanol 884.99
    styrene 927.42
    dioctyl adipate 411.2
    dimethyl sulfate 630.8
    ethyl butyrate 1020.87
    methyl lactate 489.9
    butyl lactate 443.89
    diethyl carbonate 687.7
    propanediol butyl ether 517.46
    triethyl orthoformate 688.34
    p-tert-butyltoluene 380.97
    methyl 4-tert-butylbenzoate 732.5
    morpholine 3485.12
    tert-butylamine 1323.73
    n-dodecanol 118.03
    dimethoxymethane 1283.84
    ethylene carbonate 1033.96
    cyrene 475.14
    2-ethoxyethyl acetate 1024.12
    2-ethylhexyl acetate 947.68
    1,2,4-trichlorobenzene 1532.87
    4-methylpyridine 2370.9
    dibutyl ether 464.46
    2,6-dimethyl-4-heptanol 323.78
    DEF 1322.11
    dimethyl isosorbide 1213.66
    tetrachloroethylene 2022.22
    eugenol 633.08
    triacetin 791.4
    span 80 503.26
    1,4-butanediol 219.18
    1,1-dichloroethane 2715.42
    2-methyl-1-pentanol 544.15
    methyl formate 648.33
    2-methyl-1-butanol 849.09
    n-decane 37.59
    butyronitrile 1508.49
    3,7-dimethyl-1-octanol 360.51
    1-chlorooctane 208.14
    1-chlorotetradecane 73.48
    n-nonane 36.38
    undecane 25.51
    tert-butylcyclohexane 156.31
    cyclooctane 115.83
    cyclopentanol 709.01
    tetrahydropyran 2861.19
    tert-amyl methyl ether 1141.95
    2,5,8-trioxanonane 1182.54
    1-hexene 530.22
    2-isopropoxyethanol 683.94
    2,2,2-trifluoroethanol 340.34
    methyl butyrate 1270.85

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.038 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.44 %
Category 2
Products applied to the axillae
 0.011 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.44 %
Category 3
Products applied to the face/body using fingertips
 0.23 % Category 8
Products with significant anogenital exposure
 0.023 %
Category 4
Products related to fine fragrance
 0.21 % Category 9
Products with body and hand exposure, primarily rinse off
 0.42 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.054 % Category 10A
Household care products with mostly hand contact
 1.5 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.054 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 1.5 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.054 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.83 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.054 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.83 %
Category 6
Products with oral and lip exposure
 0.13 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction