o-Tolylacetic acid

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  • Identifiers

    CAS number
    644-36-0

    Molecular formula
    C9H10O2

    SMILES
    CC1=CC=CC=C1CC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 83.82%
    Honey 73.74%
    Sweet 66.49%
    Rose 47.83%
    Animal 47.13%
    Powdery 46.64%
    Waxy 43.18%
    Balsamic 39.77%
    Fatty 36.16%
    Phenolic 33.97%

     

    Flavor
    Sweet 68.96%
    Honey 45.72%
    Floral 45.66%
    Sour 41.37%
    Mild 35.03%
    Waxy 33.46%
    Balsam 33.45%
    Balsamic 29.98%
    Flower 29.97%
    Fatty 27.79%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.15 (neutral)

    Molecular weight
    150.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 140.6 ˚C est.

  • Synonyms

    • o-Tolylacetic acid
    • 644-36-0
    • 2-(2-methylphenyl)acetic acid
    • (2-methylphenyl)acetic acid
    • Benzeneacetic acid, 2-methyl-
    • 2-Methylbenzeneacetic acid
    • TJ4YXB9N7P
    • EINECS 211-416-9
    • NSC-16053
    • ACETIC ACID, O-TOLYL-
    • RZWGTXHSYZGXKF-UHFFFAOYSA-
    • DTXSID50214650
    • NSC 16053
    • RefChem:855340
    • DTXCID80137141
    • 211-416-9
    • InChI=1/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
    • 2-Methylphenylacetic acid
    • 2-Tolylacetic acid
    • 2-(o-tolyl)acetic acid
    • 2-o-tolylacetic acid
    • MFCD00004328
    • o-Methylphenylacetic acid
    • 2-methylphenyl acetic acid
    • NSC16053
    • O-Tolylaceticacid
    • o-Tolyacetic acid
    • toluene-acetic acid
    • o-tolyl acetic acid
    • Toluol-Eisessig-Wasser
    • UNII-TJ4YXB9N7P
    • Loxoprofen Impurity 158
    • SCHEMBL8285
    • ORTHO-TOLYLACETIC ACID
    • SCHEMBL1098938
    • SCHEMBL1259145
    • SCHEMBL4732034
    • SCHEMBL5326075
    • SCHEMBL11051979
    • SCHEMBL28760563
    • SCHEMBL29631318
    • BDBM16423
    • STR03455
    • SBB063148
    • STL169030
    • AKOS000121046
    • AC-2856
    • CS-W018151
    • FM69940
    • FS-1024
    • BP-12558
    • SY003130
    • o-Tolylacetic acid, ReagentPlus(R), 99%
    • DB-054661
    • NS00035699
    • ST50824223
    • T0881
    • EN300-21579
    • D71087
    • AC-509/25002066
    • F001393
    • o-Tolylacetic acid, Vetec(TM) reagent grade, 98%
    • Q63399485
    • F0001-1743
    • Z104503424
    • 644-36-0

  • Applications

    o-Tolylacetic acid, CAS 644-36-0, is a versatile synthetic intermediate used in the manufacture of arylacetic acid derivatives for pharmaceutical and agrochemical development; it is commonly converted to esters and amides that serve as building blocks in fragrance and cosmetic ingredients; it also acts as a building block in polymer and plastics chemistry for functional arylacetic derivatives used in specialty polymers; and it can participate in coatings and inks and dye chemistry as a precursor to functionalized compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 352.42
    methanol 381.79
    isopropanol 300.58
    water 6.85
    ethyl acetate 221.43
    n-propanol 302.74
    acetone 416.39
    n-butanol 250.57
    acetonitrile 267.34
    DMF 1235.97
    toluene 51.87
    isobutanol 195.53
    1,4-dioxane 353.26
    methyl acetate 214.43
    THF 456.28
    2-butanone 301.59
    n-pentanol 149.1
    sec-butanol 215.45
    n-hexane 6.21
    ethylene glycol 192.47
    NMP 306.68
    cyclohexane 4.79
    DMSO 746.04
    n-butyl acetate 87.73
    n-octanol 74.43
    chloroform 118.8
    n-propyl acetate 70.24
    acetic acid 117.01
    dichloromethane 149.11
    cyclohexanone 207.35
    propylene glycol 190.31
    isopropyl acetate 90.67
    DMAc 485.69
    2-ethoxyethanol 219.17
    isopentanol 168.79
    n-heptane 9.71
    ethyl formate 148.45
    1,2-dichloroethane 118.98
    n-hexanol 204.6
    2-methoxyethanol 505.9
    isobutyl acetate 39.91
    tetrachloromethane 21.66
    n-pentyl acetate 49.74
    transcutol 192.93
    n-heptanol 85.68
    ethylbenzene 41.67
    MIBK 113.45
    2-propoxyethanol 322.76
    tert-butanol 310.48
    MTBE 112.4
    2-butoxyethanol 130.95
    propionic acid 162.41
    o-xylene 47.59
    formic acid 90.18
    diethyl ether 137.23
    m-xylene 56.98
    p-xylene 42.9
    chlorobenzene 53.34
    dimethyl carbonate 107.44
    n-octane 4.96
    formamide 206.56
    cyclopentanone 354.04
    2-pentanone 249.05
    anisole 109.86
    cyclopentyl methyl ether 142.66
    gamma-butyrolactone 341.31
    1-methoxy-2-propanol 420.81
    pyridine 134.34
    3-pentanone 158.4
    furfural 193.39
    n-dodecane 5.5
    diethylene glycol 272.04
    diisopropyl ether 30.6
    tert-amyl alcohol 197.63
    acetylacetone 198.39
    n-hexadecane 5.99
    acetophenone 81.52
    methyl propionate 252.33
    isopentyl acetate 69.37
    trichloroethylene 170.93
    n-nonanol 65.85
    cyclohexanol 107.09
    benzyl alcohol 93.63
    2-ethylhexanol 85.25
    isooctanol 59.87
    dipropyl ether 83.25
    1,2-dichlorobenzene 50.59
    ethyl lactate 68.59
    propylene carbonate 130.08
    n-methylformamide 494.31
    2-pentanol 146.44
    n-pentane 5.6
    1-propoxy-2-propanol 189.13
    1-methoxy-2-propyl acetate 124.15
    2-(2-methoxypropoxy) propanol 97.75
    mesitylene 32.19
    ε-caprolactone 144.84
    p-cymene 31.39
    epichlorohydrin 354.01
    1,1,1-trichloroethane 89.15
    2-aminoethanol 287.6
    morpholine-4-carbaldehyde 330.78
    sulfolane 332.87
    2,2,4-trimethylpentane 4.82
    2-methyltetrahydrofuran 222.97
    n-hexyl acetate 74.68
    isooctane 4.52
    2-(2-butoxyethoxy)ethanol 131.67
    sec-butyl acetate 44.89
    tert-butyl acetate 92.44
    decalin 6.68
    glycerin 217.44
    diglyme 210.13
    acrylic acid 123.77
    isopropyl myristate 35.96
    n-butyric acid 173.37
    acetyl acetate 86.0
    di(2-ethylhexyl) phthalate 38.63
    ethyl propionate 90.21
    nitromethane 359.24
    1,2-diethoxyethane 77.85
    benzonitrile 78.17
    trioctyl phosphate 34.9
    1-bromopropane 70.76
    gamma-valerolactone 369.57
    n-decanol 53.7
    triethyl phosphate 38.69
    4-methyl-2-pentanol 74.9
    propionitrile 224.89
    vinylene carbonate 119.23
    1,1,2-trichlorotrifluoroethane 167.53
    DMS 63.94
    cumene 32.33
    2-octanol 51.78
    2-hexanone 99.58
    octyl acetate 49.5
    limonene 41.79
    1,2-dimethoxyethane 276.75
    ethyl orthosilicate 35.2
    tributyl phosphate 34.51
    diacetone alcohol 181.04
    N,N-dimethylaniline 78.57
    acrylonitrile 259.47
    aniline 88.03
    1,3-propanediol 299.74
    bromobenzene 45.3
    dibromomethane 85.15
    1,1,2,2-tetrachloroethane 133.84
    2-methyl-cyclohexyl acetate 52.34
    tetrabutyl urea 56.85
    diisobutyl methanol 46.21
    2-phenylethanol 105.51
    styrene 43.31
    dioctyl adipate 46.56
    dimethyl sulfate 164.45
    ethyl butyrate 74.08
    methyl lactate 142.75
    butyl lactate 52.92
    diethyl carbonate 48.27
    propanediol butyl ether 101.37
    triethyl orthoformate 43.91
    p-tert-butyltoluene 30.58
    methyl 4-tert-butylbenzoate 86.03
    morpholine 392.82
    tert-butylamine 128.71
    n-dodecanol 41.54
    dimethoxymethane 428.63
    ethylene carbonate 103.82
    cyrene 104.21
    2-ethoxyethyl acetate 70.11
    2-ethylhexyl acetate 48.93
    1,2,4-trichlorobenzene 54.79
    4-methylpyridine 146.04
    dibutyl ether 45.93
    2,6-dimethyl-4-heptanol 46.21
    DEF 241.11
    dimethyl isosorbide 144.1
    tetrachloroethylene 74.94
    eugenol 92.65
    triacetin 59.26
    span 80 84.04
    1,4-butanediol 127.81
    1,1-dichloroethane 124.03
    2-methyl-1-pentanol 105.11
    methyl formate 320.53
    2-methyl-1-butanol 156.21
    n-decane 7.73
    butyronitrile 193.07
    3,7-dimethyl-1-octanol 62.19
    1-chlorooctane 32.07
    1-chlorotetradecane 15.4
    n-nonane 6.98
    undecane 6.45
    tert-butylcyclohexane 8.03
    cyclooctane 2.81
    cyclopentanol 165.39
    tetrahydropyran 206.85
    tert-amyl methyl ether 91.91
    2,5,8-trioxanonane 161.42
    1-hexene 35.9
    2-isopropoxyethanol 138.57
    2,2,2-trifluoroethanol 70.63
    methyl butyrate 111.75

    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