3-Cycloheptyl-3-hydroxy-3-phenylpropanoic acid

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  • Identifiers

    CAS number
    97616-63-2

    Molecular formula
    C16H22O3

    SMILES
    C1CCCC(CC1)C(CC(=O)O)(C2=CC=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 60.63%
    Floral 57.4%
    Sweet 52.39%
    Fruity 39.52%
    Honey 39.21%
    Rose 36.73%
    Herbal 34.68%
    Green 32.38%
    Animal 31.78%
    Spicy 27.49%

     

    Flavor
    Sweet 49.87%
    Fruity 37.22%
    Mild 35.38%
    Odorless 34.79%
    Balsam 29.03%
    Fatty 27.56%
    Floral 27.26%
    Rose 25.29%
    Balsamic 23.81%
    Sour 23.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.13 (neutral)

    Molecular weight
    262.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    399°C

    Flash point

    • 186.34 ˚C est.

  • Synonyms

    • DTXSID301021494
    • 3-Cycloheptyl-3-hydroxy-3-phenylpropanoic acid
    • 97616-63-2
    • 97616-63-2

  • Applications

    3-Cycloheptyl-3-hydroxy-3-phenylpropanoic acid (CAS 97616-63-2) is a carboxylic acid bearing a tertiary hydroxyl group with cycloheptyl and phenyl substituents at the same carbon, commonly used as an intermediate in organic synthesis. In industry, it serves as a building block for more complex molecules, particularly as an intermediate in the synthesis of pharmaceuticals and agrochemicals. It is also evaluated as a potential chiral building block that can be converted to esters or amides for cosmetic and personal care formulations. Additionally, the compound may function as a fragrance precursor in perfumery and can be used as a reactive intermediate in the production of specialty polymers, coatings, and inks. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 540.02
    methanol 920.37
    isopropanol 366.75
    water 0.23
    ethyl acetate 258.0
    n-propanol 598.02
    acetone 741.65
    n-butanol 342.38
    acetonitrile 183.9
    DMF 2083.1
    toluene 126.72
    isobutanol 308.58
    1,4-dioxane 555.49
    methyl acetate 250.03
    THF 1385.08
    2-butanone 461.6
    n-pentanol 175.84
    sec-butanol 250.33
    n-hexane 6.58
    ethylene glycol 134.09
    NMP 982.13
    cyclohexane 15.2
    DMSO 2369.61
    n-butyl acetate 159.43
    n-octanol 45.77
    chloroform 482.29
    n-propyl acetate 130.98
    acetic acid 171.54
    dichloromethane 418.2
    cyclohexanone 694.05
    propylene glycol 231.56
    isopropyl acetate 155.51
    DMAc 1085.66
    2-ethoxyethanol 242.31
    isopentanol 229.8
    n-heptane 3.35
    ethyl formate 153.46
    1,2-dichloroethane 504.24
    n-hexanol 163.07
    2-methoxyethanol 587.22
    isobutyl acetate 94.64
    tetrachloromethane 48.79
    n-pentyl acetate 87.02
    transcutol 408.21
    n-heptanol 68.56
    ethylbenzene 59.66
    MIBK 196.65
    2-propoxyethanol 288.77
    tert-butanol 329.47
    MTBE 185.34
    2-butoxyethanol 151.41
    propionic acid 238.22
    o-xylene 73.51
    formic acid 102.13
    diethyl ether 218.23
    m-xylene 81.64
    p-xylene 64.25
    chlorobenzene 166.6
    dimethyl carbonate 163.31
    n-octane 1.81
    formamide 246.94
    cyclopentanone 1239.27
    2-pentanone 389.68
    anisole 147.65
    cyclopentyl methyl ether 391.78
    gamma-butyrolactone 973.25
    1-methoxy-2-propanol 459.19
    pyridine 461.31
    3-pentanone 251.89
    furfural 488.03
    n-dodecane 1.76
    diethylene glycol 250.13
    diisopropyl ether 43.85
    tert-amyl alcohol 197.36
    acetylacetone 351.18
    n-hexadecane 2.12
    acetophenone 146.36
    methyl propionate 311.77
    isopentyl acetate 146.64
    trichloroethylene 690.51
    n-nonanol 42.55
    cyclohexanol 228.08
    benzyl alcohol 147.28
    2-ethylhexanol 69.6
    isooctanol 55.77
    dipropyl ether 71.69
    1,2-dichlorobenzene 137.92
    ethyl lactate 91.31
    propylene carbonate 361.46
    n-methylformamide 683.72
    2-pentanol 153.37
    n-pentane 4.99
    1-propoxy-2-propanol 178.12
    1-methoxy-2-propyl acetate 177.4
    2-(2-methoxypropoxy) propanol 115.03
    mesitylene 44.4
    ε-caprolactone 395.5
    p-cymene 30.62
    epichlorohydrin 916.08
    1,1,1-trichloroethane 232.58
    2-aminoethanol 322.11
    morpholine-4-carbaldehyde 570.88
    sulfolane 1274.88
    2,2,4-trimethylpentane 5.37
    2-methyltetrahydrofuran 571.11
    n-hexyl acetate 103.01
    isooctane 4.49
    2-(2-butoxyethoxy)ethanol 167.15
    sec-butyl acetate 87.52
    tert-butyl acetate 170.76
    decalin 9.15
    glycerin 288.56
    diglyme 322.8
    acrylic acid 199.48
    isopropyl myristate 37.73
    n-butyric acid 293.23
    acetyl acetate 113.78
    di(2-ethylhexyl) phthalate 52.14
    ethyl propionate 125.0
    nitromethane 418.44
    1,2-diethoxyethane 117.46
    benzonitrile 155.3
    trioctyl phosphate 40.83
    1-bromopropane 183.48
    gamma-valerolactone 924.75
    n-decanol 32.17
    triethyl phosphate 53.7
    4-methyl-2-pentanol 84.32
    propionitrile 226.27
    vinylene carbonate 270.57
    1,1,2-trichlorotrifluoroethane 448.03
    DMS 117.27
    cumene 37.3
    2-octanol 38.03
    2-hexanone 164.01
    octyl acetate 51.18
    limonene 43.61
    1,2-dimethoxyethane 408.84
    ethyl orthosilicate 49.32
    tributyl phosphate 44.82
    diacetone alcohol 254.15
    N,N-dimethylaniline 93.92
    acrylonitrile 286.88
    aniline 212.46
    1,3-propanediol 349.25
    bromobenzene 143.77
    dibromomethane 258.61
    1,1,2,2-tetrachloroethane 634.65
    2-methyl-cyclohexyl acetate 87.59
    tetrabutyl urea 68.3
    diisobutyl methanol 41.14
    2-phenylethanol 124.26
    styrene 74.56
    dioctyl adipate 64.66
    dimethyl sulfate 323.36
    ethyl butyrate 90.66
    methyl lactate 197.11
    butyl lactate 96.58
    diethyl carbonate 65.24
    propanediol butyl ether 126.43
    triethyl orthoformate 65.78
    p-tert-butyltoluene 30.34
    methyl 4-tert-butylbenzoate 119.52
    morpholine 762.78
    tert-butylamine 136.7
    n-dodecanol 23.48
    dimethoxymethane 674.88
    ethylene carbonate 244.78
    cyrene 170.43
    2-ethoxyethyl acetate 126.82
    2-ethylhexyl acetate 105.15
    1,2,4-trichlorobenzene 172.85
    4-methylpyridine 368.06
    dibutyl ether 41.94
    2,6-dimethyl-4-heptanol 41.14
    DEF 385.4
    dimethyl isosorbide 229.1
    tetrachloroethylene 332.45
    eugenol 120.2
    triacetin 100.97
    span 80 105.33
    1,4-butanediol 117.81
    1,1-dichloroethane 326.59
    2-methyl-1-pentanol 127.98
    methyl formate 358.8
    2-methyl-1-butanol 208.93
    n-decane 2.84
    butyronitrile 213.06
    3,7-dimethyl-1-octanol 47.67
    1-chlorooctane 21.97
    1-chlorotetradecane 8.45
    n-nonane 2.43
    undecane 2.14
    tert-butylcyclohexane 7.49
    cyclooctane 3.8
    cyclopentanol 385.29
    tetrahydropyran 610.79
    tert-amyl methyl ether 125.62
    2,5,8-trioxanonane 202.94
    1-hexene 48.79
    2-isopropoxyethanol 150.59
    2,2,2-trifluoroethanol 82.08
    methyl butyrate 186.62

    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