2-Heptylcyclopropanecarboxylic acid, cis-

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  • Identifiers

    CAS number
    697290-76-9

    Molecular formula
    C11H20O2

    SMILES
    CCCCCCC[C@@H]1C[C@@H]1C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Herbal 52.16%
    Floral 48.55%
    Waxy 47.56%
    Citrus 43.61%
    Green 41.83%
    Fresh 37.44%
    Fatty 36.94%
    Oily 36.86%
    Jasmin 35.92%
    Spicy 35.9%

     

    Flavor
    Fatty 53.94%
    Waxy 47.1%
    Oily 34.53%
    Mild 34.26%
    Odorless 30.28%
    Fat 28.59%
    Coconut 26.51%
    Creamy 25.63%
    Bay oil 23.58%
    Slightly waxy 23.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.74 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 128.57 ˚C est.

  • Synonyms

    • 2-Heptylcyclopropanecarboxylic acid, cis-
    • FEMA no. 4130, cis-
    • UNII-L13MVD623U
    • L13MVD623U
    • 697290-76-9
    • Cyclopropanecarboxylic acid, 2-heptyl-, (1R,2S)-rel-
    • DTXSID00220024
    • RefChem:87263
    • DTXCID00142515
    • (+-)-2-HEPTYLCYCLOPROPANECARBOXYLIC ACID, CIS-
    • 2-HEPTYLCYCLOPROPANECARBOXYLIC ACID, CIS-(+-)-
    • (+/-)-2-Heptylcyclopropanecarboxylic acid, cis-
    • 2-Heptylcyclopropanecarboxylic acid, cis-(+/-)-
    • SCHEMBL3491601
    • cis-2-heptylcyclopropanecarboxylic acid
    • (1S,2R)-2-heptylcyclopropane-1-carboxylic acid
    • Q27282572
    • 697290-76-9

  • Applications

    2-Heptylcyclopropanecarboxylic acid, cis-, CAS 697290-76-9 is viewed as an important organic-synthesis intermediate for cyclopropane-containing motifs in pharmaceutical and agrochemical development. It can serve as a starting point for asymmetric synthesis and as a building block for specialty polymers and plastics. In fragrance chemistry, it may act as an odor-active intermediate or fixative, and in coatings and inks it can be used as a precursor for specialty formulations. Its use is typically at laboratory to pilot scale and is subject to local regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7390.28
    methanol 6406.9
    isopropanol 6395.87
    water 0.07
    ethyl acetate 3375.32
    n-propanol 4815.81
    acetone 5772.47
    n-butanol 3687.32
    acetonitrile 2248.46
    DMF 3954.13
    toluene 373.97
    isobutanol 3159.83
    1,4-dioxane 3288.98
    methyl acetate 2111.97
    THF 6611.01
    2-butanone 3812.22
    n-pentanol 2333.32
    sec-butanol 3207.19
    n-hexane 181.05
    ethylene glycol 458.47
    NMP 1230.9
    cyclohexane 127.51
    DMSO 4598.74
    n-butyl acetate 2067.0
    n-octanol 326.57
    chloroform 1817.64
    n-propyl acetate 1943.77
    acetic acid 1572.73
    dichloromethane 1876.34
    cyclohexanone 2623.03
    propylene glycol 1042.9
    isopropyl acetate 2288.74
    DMAc 1675.52
    2-ethoxyethanol 2795.44
    isopentanol 2848.82
    n-heptane 42.34
    ethyl formate 1159.03
    1,2-dichloroethane 1908.34
    n-hexanol 1754.76
    2-methoxyethanol 5022.04
    isobutyl acetate 1142.31
    tetrachloromethane 205.57
    n-pentyl acetate 704.8
    transcutol 5187.37
    n-heptanol 459.82
    ethylbenzene 219.72
    MIBK 1857.31
    2-propoxyethanol 3093.95
    tert-butanol 4678.91
    MTBE 4514.42
    2-butoxyethanol 1103.09
    propionic acid 1438.88
    o-xylene 195.38
    formic acid 427.9
    diethyl ether 4398.96
    m-xylene 290.07
    p-xylene 258.34
    chlorobenzene 483.11
    dimethyl carbonate 389.77
    n-octane 18.03
    formamide 979.63
    cyclopentanone 2965.95
    2-pentanone 3677.29
    anisole 670.84
    cyclopentyl methyl ether 2181.72
    gamma-butyrolactone 2454.58
    1-methoxy-2-propanol 4106.95
    pyridine 1613.86
    3-pentanone 1435.68
    furfural 1271.74
    n-dodecane 13.08
    diethylene glycol 1684.54
    diisopropyl ether 918.45
    tert-amyl alcohol 2600.86
    acetylacetone 2360.78
    n-hexadecane 15.67
    acetophenone 545.24
    methyl propionate 1955.98
    isopentyl acetate 1748.67
    trichloroethylene 2217.28
    n-nonanol 280.96
    cyclohexanol 1548.24
    benzyl alcohol 630.55
    2-ethylhexanol 640.63
    isooctanol 390.96
    dipropyl ether 940.64
    1,2-dichlorobenzene 390.79
    ethyl lactate 494.29
    propylene carbonate 1150.06
    n-methylformamide 2205.44
    2-pentanol 2365.12
    n-pentane 131.39
    1-propoxy-2-propanol 1778.01
    1-methoxy-2-propyl acetate 1639.67
    2-(2-methoxypropoxy) propanol 638.97
    mesitylene 186.17
    ε-caprolactone 1906.31
    p-cymene 120.82
    epichlorohydrin 3347.56
    1,1,1-trichloroethane 1065.55
    2-aminoethanol 1754.45
    morpholine-4-carbaldehyde 1742.09
    sulfolane 1968.98
    2,2,4-trimethylpentane 68.51
    2-methyltetrahydrofuran 4101.01
    n-hexyl acetate 831.07
    isooctane 78.13
    2-(2-butoxyethoxy)ethanol 1118.12
    sec-butyl acetate 1264.35
    tert-butyl acetate 2091.1
    decalin 68.19
    glycerin 911.42
    diglyme 1922.07
    acrylic acid 743.27
    isopropyl myristate 250.47
    n-butyric acid 2827.2
    acetyl acetate 864.2
    di(2-ethylhexyl) phthalate 204.53
    ethyl propionate 1241.81
    nitromethane 2481.88
    1,2-diethoxyethane 2130.6
    benzonitrile 629.17
    trioctyl phosphate 152.14
    1-bromopropane 1302.78
    gamma-valerolactone 3321.1
    n-decanol 195.52
    triethyl phosphate 215.66
    4-methyl-2-pentanol 1093.14
    propionitrile 1878.92
    vinylene carbonate 770.16
    1,1,2-trichlorotrifluoroethane 1398.77
    DMS 556.81
    cumene 154.89
    2-octanol 281.18
    2-hexanone 2087.61
    octyl acetate 299.3
    limonene 217.73
    1,2-dimethoxyethane 3780.09
    ethyl orthosilicate 235.65
    tributyl phosphate 207.07
    diacetone alcohol 2130.66
    N,N-dimethylaniline 341.51
    acrylonitrile 1511.53
    aniline 730.85
    1,3-propanediol 2584.37
    bromobenzene 439.73
    dibromomethane 1327.56
    1,1,2,2-tetrachloroethane 1871.83
    2-methyl-cyclohexyl acetate 509.44
    tetrabutyl urea 242.47
    diisobutyl methanol 370.02
    2-phenylethanol 648.15
    styrene 300.08
    dioctyl adipate 313.65
    dimethyl sulfate 464.08
    ethyl butyrate 884.2
    methyl lactate 682.27
    butyl lactate 519.64
    diethyl carbonate 414.18
    propanediol butyl ether 828.33
    triethyl orthoformate 487.9
    p-tert-butyltoluene 126.0
    methyl 4-tert-butylbenzoate 360.78
    morpholine 5589.75
    tert-butylamine 2542.95
    n-dodecanol 139.39
    dimethoxymethane 2898.93
    ethylene carbonate 797.51
    cyrene 502.48
    2-ethoxyethyl acetate 1124.03
    2-ethylhexyl acetate 1100.36
    1,2,4-trichlorobenzene 454.4
    4-methylpyridine 1546.45
    dibutyl ether 621.35
    2,6-dimethyl-4-heptanol 370.02
    DEF 2271.83
    dimethyl isosorbide 861.11
    tetrachloroethylene 1049.39
    eugenol 394.83
    triacetin 530.9
    span 80 524.02
    1,4-butanediol 871.05
    1,1-dichloroethane 2013.35
    2-methyl-1-pentanol 1593.17
    methyl formate 862.5
    2-methyl-1-butanol 2255.99
    n-decane 24.52
    butyronitrile 2284.34
    3,7-dimethyl-1-octanol 447.8
    1-chlorooctane 166.11
    1-chlorotetradecane 50.35
    n-nonane 23.4
    undecane 17.02
    tert-butylcyclohexane 77.49
    cyclooctane 32.27
    cyclopentanol 1836.44
    tetrahydropyran 4447.0
    tert-amyl methyl ether 1829.05
    2,5,8-trioxanonane 996.35
    1-hexene 1014.65
    2-isopropoxyethanol 1884.24
    2,2,2-trifluoroethanol 325.79
    methyl butyrate 1775.72

    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