[(1S,2S)-2-Hexylcyclopropyl]acetic acid

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  • Identifiers

    CAS number
    4707-61-3

    Molecular formula
    C11H20O2

    SMILES
    CCCCCC[C@H]1C[C@H]1CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 67.76%
    Waxy 61.97%
    Dairy 38.53%
    Oily 38.33%
    Milky 38.09%
    Citrus 35.82%
    Green 32.52%
    Creamy 31.78%
    Lactonic 29.75%
    Floral 26.74%

     

    Flavor
    Fatty 57.13%
    Waxy 47.13%
    Oily 33.94%
    Mild 33.57%
    Odorless 30.84%
    Fat 29.72%
    Creamy 26.55%
    Fruity 26.0%
    Coconut 25.12%
    Bay oil 23.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.94 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 129.11 ˚C est.

  • Synonyms

    • Cis-cascarillic acid
    • 4707-61-3
    • [(1S,2S)-2-Hexylcyclopropyl]acetic acid
    • 2-[(1S,2S)-2-hexylcyclopropyl]acetic acid
    • SCHEMBL25118406
    • DTXSID50786544
    • CHEBI:209150
    • 4707-61-3

  • Applications

    [(1S,2S)-2-Hexylcyclopropyl]acetic acid (CAS 4707-61-3) is principally used as a chiral building block and synthetic intermediate in medicinal chemistry and related industries. It is commonly evaluated for asymmetric synthesis and for preparing cyclopropyl-containing derivatives that support structure-activity studies in pharmaceutical research. The compound can serve as an intermediate in agrochemical development and as a precursor to amides, esters, and other derivatives accessed through derivatization, enabling libraries and SAR exploration. Its role is typically that of an intermediate rather than a final active ingredient, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6445.96
    methanol 6044.41
    isopropanol 5556.08
    water 0.14
    ethyl acetate 2200.35
    n-propanol 4276.0
    acetone 5394.96
    n-butanol 3233.16
    acetonitrile 1673.15
    DMF 3376.92
    toluene 232.45
    isobutanol 2761.38
    1,4-dioxane 2630.88
    methyl acetate 1452.15
    THF 6493.84
    2-butanone 2704.9
    n-pentanol 2043.52
    sec-butanol 2536.15
    n-hexane 118.61
    ethylene glycol 628.96
    NMP 1045.02
    cyclohexane 81.05
    DMSO 4617.96
    n-butyl acetate 1290.81
    n-octanol 263.64
    chloroform 1294.95
    n-propyl acetate 1290.5
    acetic acid 1643.67
    dichloromethane 1141.04
    cyclohexanone 2012.1
    propylene glycol 1375.91
    isopropyl acetate 1625.24
    DMAc 1364.35
    2-ethoxyethanol 2394.94
    isopentanol 2436.42
    n-heptane 29.6
    ethyl formate 860.87
    1,2-dichloroethane 1270.25
    n-hexanol 1532.81
    2-methoxyethanol 4739.45
    isobutyl acetate 853.59
    tetrachloromethane 140.63
    n-pentyl acetate 458.88
    transcutol 4140.94
    n-heptanol 368.88
    ethylbenzene 141.35
    MIBK 1454.73
    2-propoxyethanol 2752.8
    tert-butanol 4201.87
    MTBE 3164.85
    2-butoxyethanol 902.24
    propionic acid 1285.23
    o-xylene 128.29
    formic acid 492.51
    diethyl ether 2907.25
    m-xylene 203.31
    p-xylene 173.2
    chlorobenzene 331.78
    dimethyl carbonate 312.46
    n-octane 10.53
    formamide 905.48
    cyclopentanone 2557.62
    2-pentanone 2888.43
    anisole 497.95
    cyclopentyl methyl ether 1760.6
    gamma-butyrolactone 2079.21
    1-methoxy-2-propanol 3748.86
    pyridine 1106.93
    3-pentanone 1031.72
    furfural 1036.9
    n-dodecane 7.9
    diethylene glycol 1731.25
    diisopropyl ether 623.91
    tert-amyl alcohol 2039.26
    acetylacetone 2002.08
    n-hexadecane 9.44
    acetophenone 397.29
    methyl propionate 1326.98
    isopentyl acetate 1172.41
    trichloroethylene 1567.3
    n-nonanol 224.36
    cyclohexanol 1292.02
    benzyl alcohol 503.57
    2-ethylhexanol 509.02
    isooctanol 295.13
    dipropyl ether 678.92
    1,2-dichlorobenzene 268.39
    ethyl lactate 390.5
    propylene carbonate 885.53
    n-methylformamide 1880.25
    2-pentanol 1782.79
    n-pentane 81.01
    1-propoxy-2-propanol 1484.64
    1-methoxy-2-propyl acetate 1205.72
    2-(2-methoxypropoxy) propanol 549.73
    mesitylene 131.85
    ε-caprolactone 1408.89
    p-cymene 82.29
    epichlorohydrin 2669.01
    1,1,1-trichloroethane 730.52
    2-aminoethanol 1961.32
    morpholine-4-carbaldehyde 1469.75
    sulfolane 1762.53
    2,2,4-trimethylpentane 45.3
    2-methyltetrahydrofuran 3367.46
    n-hexyl acetate 589.9
    isooctane 52.55
    2-(2-butoxyethoxy)ethanol 996.09
    sec-butyl acetate 841.47
    tert-butyl acetate 1586.28
    decalin 43.57
    glycerin 1148.54
    diglyme 1589.6
    acrylic acid 705.79
    isopropyl myristate 182.32
    n-butyric acid 2348.44
    acetyl acetate 657.65
    di(2-ethylhexyl) phthalate 167.92
    ethyl propionate 832.32
    nitromethane 2233.82
    1,2-diethoxyethane 1366.76
    benzonitrile 463.82
    trioctyl phosphate 126.31
    1-bromopropane 785.29
    gamma-valerolactone 2777.72
    n-decanol 158.89
    triethyl phosphate 168.26
    4-methyl-2-pentanol 888.31
    propionitrile 1377.68
    vinylene carbonate 595.87
    1,1,2-trichlorotrifluoroethane 1242.48
    DMS 389.48
    cumene 106.04
    2-octanol 207.5
    2-hexanone 1575.68
    octyl acetate 220.73
    limonene 151.67
    1,2-dimethoxyethane 3204.37
    ethyl orthosilicate 181.26
    tributyl phosphate 165.34
    diacetone alcohol 1735.39
    N,N-dimethylaniline 257.18
    acrylonitrile 1178.46
    aniline 575.45
    1,3-propanediol 2605.64
    bromobenzene 277.59
    dibromomethane 763.24
    1,1,2,2-tetrachloroethane 1342.44
    2-methyl-cyclohexyl acetate 376.18
    tetrabutyl urea 197.2
    diisobutyl methanol 286.44
    2-phenylethanol 520.48
    styrene 184.75
    dioctyl adipate 248.88
    dimethyl sulfate 391.45
    ethyl butyrate 585.38
    methyl lactate 630.87
    butyl lactate 395.96
    diethyl carbonate 278.08
    propanediol butyl ether 767.05
    triethyl orthoformate 350.64
    p-tert-butyltoluene 88.92
    methyl 4-tert-butylbenzoate 287.19
    morpholine 4392.0
    tert-butylamine 2101.09
    n-dodecanol 110.52
    dimethoxymethane 2453.39
    ethylene carbonate 616.17
    cyrene 442.78
    2-ethoxyethyl acetate 727.79
    2-ethylhexyl acetate 690.08
    1,2,4-trichlorobenzene 323.82
    4-methylpyridine 1037.65
    dibutyl ether 405.62
    2,6-dimethyl-4-heptanol 286.44
    DEF 1573.72
    dimethyl isosorbide 722.89
    tetrachloroethylene 763.24
    eugenol 325.35
    triacetin 417.35
    span 80 469.51
    1,4-butanediol 888.89
    1,1-dichloroethane 1329.93
    2-methyl-1-pentanol 1290.96
    methyl formate 804.96
    2-methyl-1-butanol 1819.56
    n-decane 15.22
    butyronitrile 1711.88
    3,7-dimethyl-1-octanol 344.03
    1-chlorooctane 112.12
    1-chlorotetradecane 33.73
    n-nonane 14.34
    undecane 10.5
    tert-butylcyclohexane 51.04
    cyclooctane 20.68
    cyclopentanol 1708.81
    tetrahydropyran 3549.73
    tert-amyl methyl ether 1274.81
    2,5,8-trioxanonane 855.24
    1-hexene 675.71
    2-isopropoxyethanol 1592.37
    2,2,2-trifluoroethanol 302.45
    methyl butyrate 1234.5

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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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
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Category 4
Products related to fine fragrance
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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