4-(2,2,3-Trimethylcyclopentyl)butanoic acid

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  • Identifiers

    CAS number
    957136-80-0

    Molecular formula
    C12H22O2

    SMILES
    CC1CCC(C1(C)C)CCCC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 49.9%
    Sweet 47.08%
    Fatty 40.76%
    Balsamic 39.15%
    Dry 36.38%
    Musk 35.27%
    Waxy 32.98%
    Animal 31.58%
    Amber 30.57%
    Creamy 28.74%

     

    Flavor
    Woody 48.51%
    Green 33.17%
    Sweet 31.65%
    Waxy 29.57%
    Fatty 28.32%
    Mild 26.18%
    Odorless 24.71%
    Fruity 24.28%
    Musty 23.73%
    Oily 22.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.26 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    297°C

    Flash point

    • 130.69 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Very slightly soluble (in ethanol)

  • Synonyms

    • 4-(2,2,3-trimethylcyclopentyl)butanoic acid
    • 957136-80-0
    • GIV3727
    • DTXSID10893723
    • 2,2,3-Trimethylcyclopentanebutanoic Acid;
    • 4-(2,2,3-trimethyl cyclopentyl) butanoic acid
    • GTPL9112
    • SCHEMBL1427280
    • LYFXCRCUENNESS-UHFFFAOYSA-N
    • DTXCID601323746
    • HNB13680
    • EX-A10754
    • AKOS026207949
    • DA-49645
    • 4-(2,2,3-trimethylcyclopentyl)butanoicacid
    • HY-124956
    • 4-(2,2,3-Trimethylcyclopentyl)-Buttersaure
    • CS-0089731
    • NS00123352
    • EN300-128888
    • Q27077809
    • Z1251415365
    • 639-240-1

  • Applications

    For 4-(2,2,3-Trimethylcyclopentyl)butanoic acid (CAS 957136-80-0), typical applications include use as a fragrance ingredient and fixative in perfumery; as a component in cosmetics/personal care formulations; as an odorant in household cleaning products and air fresheners; as an industrial intermediate in the synthesis of specialty chemicals; and as a potential starting material for pharmaceutical or agrochemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 993.46
    methanol 969.58
    isopropanol 914.95
    water 5.29
    ethyl acetate 1057.0
    n-propanol 864.52
    acetone 1171.52
    n-butanol 741.45
    acetonitrile 510.06
    DMF 1271.1
    toluene 311.11
    isobutanol 629.21
    1,4-dioxane 1246.03
    methyl acetate 791.02
    THF 2613.54
    2-butanone 1008.18
    n-pentanol 415.01
    sec-butanol 636.35
    n-hexane 96.46
    ethylene glycol 236.04
    NMP 1104.54
    cyclohexane 85.1
    DMSO 1552.06
    n-butyl acetate 662.48
    n-octanol 182.97
    chloroform 1304.68
    n-propyl acetate 569.95
    acetic acid 507.67
    dichloromethane 955.11
    cyclohexanone 970.04
    propylene glycol 391.48
    isopropyl acetate 905.75
    DMAc 1121.14
    2-ethoxyethanol 768.12
    isopentanol 713.81
    n-heptane 31.9
    ethyl formate 484.31
    1,2-dichloroethane 920.67
    n-hexanol 554.15
    2-methoxyethanol 1286.7
    isobutyl acetate 396.43
    tetrachloromethane 346.72
    n-pentyl acetate 312.65
    transcutol 2579.01
    n-heptanol 239.31
    ethylbenzene 196.57
    MIBK 691.7
    2-propoxyethanol 1012.07
    tert-butanol 1337.61
    MTBE 1513.56
    2-butoxyethanol 504.02
    propionic acid 645.14
    o-xylene 241.69
    formic acid 357.63
    diethyl ether 1018.05
    m-xylene 305.04
    p-xylene 258.84
    chlorobenzene 462.42
    dimethyl carbonate 453.6
    n-octane 13.73
    formamide 765.79
    cyclopentanone 1576.38
    2-pentanone 930.85
    anisole 558.03
    cyclopentyl methyl ether 1058.99
    gamma-butyrolactone 1763.1
    1-methoxy-2-propanol 1223.53
    pyridine 647.83
    3-pentanone 673.32
    furfural 1055.45
    n-dodecane 7.97
    diethylene glycol 695.43
    diisopropyl ether 406.88
    tert-amyl alcohol 996.95
    acetylacetone 1044.18
    n-hexadecane 9.57
    acetophenone 468.6
    methyl propionate 873.31
    isopentyl acetate 680.11
    trichloroethylene 1557.55
    n-nonanol 164.16
    cyclohexanol 509.46
    benzyl alcohol 353.26
    2-ethylhexanol 269.2
    isooctanol 210.38
    dipropyl ether 345.95
    1,2-dichlorobenzene 447.75
    ethyl lactate 278.03
    propylene carbonate 839.62
    n-methylformamide 979.37
    2-pentanol 551.42
    n-pentane 76.68
    1-propoxy-2-propanol 706.56
    1-methoxy-2-propyl acetate 951.26
    2-(2-methoxypropoxy) propanol 531.13
    mesitylene 220.29
    ε-caprolactone 946.32
    p-cymene 124.09
    epichlorohydrin 1787.36
    1,1,1-trichloroethane 1047.22
    2-aminoethanol 559.22
    morpholine-4-carbaldehyde 1118.27
    sulfolane 1916.78
    2,2,4-trimethylpentane 58.12
    2-methyltetrahydrofuran 1560.18
    n-hexyl acetate 430.17
    isooctane 56.04
    2-(2-butoxyethoxy)ethanol 750.85
    sec-butyl acetate 495.02
    tert-butyl acetate 1195.51
    decalin 59.66
    glycerin 490.69
    diglyme 1190.6
    acrylic acid 490.13
    isopropyl myristate 159.7
    n-butyric acid 863.52
    acetyl acetate 538.13
    di(2-ethylhexyl) phthalate 164.1
    ethyl propionate 574.08
    nitromethane 1170.61
    1,2-diethoxyethane 680.11
    benzonitrile 373.7
    trioctyl phosphate 123.84
    1-bromopropane 489.94
    gamma-valerolactone 1675.56
    n-decanol 118.77
    triethyl phosphate 214.98
    4-methyl-2-pentanol 420.44
    propionitrile 529.99
    vinylene carbonate 630.17
    1,1,2-trichlorotrifluoroethane 1034.54
    DMS 472.66
    cumene 161.9
    2-octanol 147.07
    2-hexanone 555.76
    octyl acetate 199.86
    limonene 166.52
    1,2-dimethoxyethane 1101.97
    ethyl orthosilicate 219.26
    tributyl phosphate 170.38
    diacetone alcohol 1076.59
    N,N-dimethylaniline 358.27
    acrylonitrile 561.73
    aniline 569.47
    1,3-propanediol 737.79
    bromobenzene 439.77
    dibromomethane 661.72
    1,1,2,2-tetrachloroethane 1534.38
    2-methyl-cyclohexyl acetate 357.28
    tetrabutyl urea 188.74
    diisobutyl methanol 189.68
    2-phenylethanol 445.86
    styrene 224.09
    dioctyl adipate 221.32
    dimethyl sulfate 767.24
    ethyl butyrate 434.15
    methyl lactate 456.95
    butyl lactate 331.67
    diethyl carbonate 285.07
    propanediol butyl ether 449.32
    triethyl orthoformate 328.33
    p-tert-butyltoluene 142.15
    methyl 4-tert-butylbenzoate 427.22
    morpholine 1530.99
    tert-butylamine 851.47
    n-dodecanol 84.69
    dimethoxymethane 1153.3
    ethylene carbonate 606.97
    cyrene 426.35
    2-ethoxyethyl acetate 544.9
    2-ethylhexyl acetate 492.69
    1,2,4-trichlorobenzene 590.37
    4-methylpyridine 727.74
    dibutyl ether 231.89
    2,6-dimethyl-4-heptanol 189.68
    DEF 772.24
    dimethyl isosorbide 890.1
    tetrachloroethylene 993.49
    eugenol 397.85
    triacetin 431.36
    span 80 397.44
    1,4-butanediol 247.48
    1,1-dichloroethane 964.35
    2-methyl-1-pentanol 424.74
    methyl formate 600.7
    2-methyl-1-butanol 582.22
    n-decane 16.05
    butyronitrile 523.66
    3,7-dimethyl-1-octanol 244.16
    1-chlorooctane 98.13
    1-chlorotetradecane 31.98
    n-nonane 15.67
    undecane 10.91
    tert-butylcyclohexane 72.46
    cyclooctane 33.89
    cyclopentanol 676.46
    tetrahydropyran 1148.03
    tert-amyl methyl ether 859.78
    2,5,8-trioxanonane 756.18
    1-hexene 270.57
    2-isopropoxyethanol 577.93
    2,2,2-trifluoroethanol 361.63
    methyl butyrate 649.15

    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