2-Methylbenzaldehyde

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  • Identifiers

    CAS number
    529-20-4

    Molecular formula
    C8H8O

    SMILES
    CC1=CC=CC=C1C=O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1066.0

  • Odor profile

    Fragrance
    Sweet 89.77%
    Almond 79.78%
    Cherry 73.78%
    Bitter 67.64%
    Phenolic 54.29%
    Spicy 51.53%
    Nutty 50.39%
    Powdery 48.38%
    Vanilla 45.87%
    Coumarinic 45.73%

     

    Flavor
    Cherry 62.22%
    Almond 55.21%
    Phenolic 49.59%
    Sweet 40.93%
    Bitter 37.11%
    Hawthorn 30.89%
    Mimosa 30.05%
    Nutty 28.69%
    Burnt sugar 26.57%
    Fruity 26.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.3 (neutral)

    Molecular weight
    120.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • < 25 °C

    Boiling point

    • 392 to 396 °F at 760 mmHg (NTP, 1992)
    • 200 °C
    • BP: 94 °C at 10 mm Hg
    • 200.00 to 201.00 °C. @ 760.00 mm Hg

    Flash point

    • 73.6 ˚C est.
    • 153 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • Slightly soluble in water; soluble in carbon tetrachloride, ethanol, ethyl ether, benzene; very soluble in acetone

  • Synonyms

    • 2-Methylbenzaldehyde
    • O-TOLUALDEHYDE
    • 529-20-4
    • 2-Tolualdehyde
    • 2-Formyltoluene
    • o-Toluylaldehyde
    • o-Tolylaldehyde
    • o-Toluic aldehyde
    • o-Methylbenzaldehyde
    • Benzaldehyde, 2-methyl-
    • 2-Methyl-Benzaldehyde
    • o-Methylbenazldehyde
    • Toluic aldehyde
    • CCRIS 4735
    • NSC 103152
    • EINECS 208-452-2
    • Q7E5H6W6BG
    • MFCD00003338
    • DTXSID1022051
    • CHEBI:27434
    • AI3-21918
    • HSDB 7690
    • o-Tolualdehyde (8CI)
    • TOLUALDEHYDE, O-
    • NSC-103152
    • O-TOLUALDEHYDE [MI]
    • DTXCID102051
    • 2-METHYLBENZALDEHYDE [HSDB]
    • FEMA NO. 3068, O-
    • CAS-529-20-4
    • o-Tolualdehyde, stabilized
    • UNII-Q7E5H6W6BG
    • oTolualdehyde
    • oToluylaldehyde
    • oTolylaldehyde
    • 2Formyltoluene
    • 2Tolualdehyde
    • oToluic aldehyde
    • Ortho-tolualdehyde
    • oMethylbenzaldehyde
    • o-Tolualdehyde, a
    • 2-methyl benzaldehyde
    • Benzaldehyde, 2methyl
    • 138151-99-2
    • o-Tolualdehyde, 97%
    • benzaldehyde, o-methyl-
    • ORTHO TOLUALDEHYDE
    • bmse000556
    • SCHEMBL58273
    • MLS002152916
    • CHEMBL1487138
    • BDBM85648
    • HMS3039B13
    • o-Tolualdehyde, >=96.5%, FG
    • o-Tolualdehyde, analytical standard
    • BCP26381
    • HY-Y0442
    • STR03092
    • Tox21_201764
    • Tox21_303012
    • NSC103152
    • AKOS000119537
    • CS-W008902
    • PS-4581
    • s12292
    • NCGC00091709-01
    • NCGC00091709-02
    • NCGC00256526-01
    • NCGC00259313-01
    • AC-16954
    • PD158442
    • SMR001224516
    • SY001303
    • DB-021372
    • NS00013242
    • T0566
    • EN300-20424
    • 2-Tolualdehyde, stab. with 0.1% hydroquinone
    • C07214
    • doi:10.14272/BTFQKIATRPGRBS-UHFFFAOYSA-N.1
    • Q26828655
    • F2190-0586
    • Z104478122
    • 208-452-2

  • Applications

    2-Methylbenzaldehyde (CAS 529-20-4) is widely used as a fragrance ingredient and key intermediate in perfumery and cosmetics, and as a starting material for the synthesis of aroma compounds for flavor applications in foods and beverages. It can also serve as an odorant in some household and personal care products. In industrial manufacturing, it functions as an intermediate in the synthesis of dyes, pigments, and other specialty chemicals. Additionally, it provides a building block for functionalized benzaldehyde derivatives used in polymer and resin chemistries, and can be used as a precursor in coatings formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 204.05
    methanol 192.74
    isopropanol 127.49
    water 1.8
    ethyl acetate 543.82
    n-propanol 197.1
    acetone 309.62
    n-butanol 156.52
    acetonitrile 575.4
    DMF 450.16
    toluene 175.97
    isobutanol 113.75
    1,4-dioxane 1208.75
    methyl acetate 522.84
    THF 626.24
    2-butanone 365.7
    n-pentanol 123.79
    sec-butanol 119.19
    n-hexane 36.1
    ethylene glycol 49.67
    NMP 351.86
    cyclohexane 51.39
    DMSO 522.56
    n-butyl acetate 295.43
    n-octanol 73.84
    chloroform 1019.47
    n-propyl acetate 281.91
    acetic acid 297.12
    dichloromethane 911.29
    cyclohexanone 478.0
    propylene glycol 39.22
    isopropyl acetate 216.07
    DMAc 236.15
    2-ethoxyethanol 222.74
    isopentanol 129.85
    n-heptane 30.56
    ethyl formate 240.66
    1,2-dichloroethane 818.29
    n-hexanol 197.69
    2-methoxyethanol 317.85
    isobutyl acetate 139.89
    tetrachloromethane 150.04
    n-pentyl acetate 128.07
    transcutol 1287.48
    n-heptanol 84.2
    ethylbenzene 105.82
    MIBK 163.68
    2-propoxyethanol 320.59
    tert-butanol 187.39
    MTBE 216.01
    2-butoxyethanol 171.22
    propionic acid 317.96
    o-xylene 105.14
    formic acid 121.55
    diethyl ether 468.46
    m-xylene 109.86
    p-xylene 129.34
    chlorobenzene 317.21
    dimethyl carbonate 167.27
    n-octane 12.5
    formamide 286.09
    cyclopentanone 472.52
    2-pentanone 267.64
    anisole 267.48
    cyclopentyl methyl ether 283.97
    gamma-butyrolactone 713.6
    1-methoxy-2-propanol 221.3
    pyridine 626.09
    3-pentanone 262.55
    furfural 525.88
    n-dodecane 8.81
    diethylene glycol 213.58
    diisopropyl ether 101.42
    tert-amyl alcohol 143.06
    acetylacetone 300.54
    n-hexadecane 10.44
    acetophenone 201.5
    methyl propionate 359.19
    isopentyl acetate 220.43
    trichloroethylene 1183.52
    n-nonanol 70.88
    cyclohexanol 159.17
    benzyl alcohol 133.97
    2-ethylhexanol 117.92
    isooctanol 73.09
    dipropyl ether 206.87
    1,2-dichlorobenzene 263.28
    ethyl lactate 94.81
    propylene carbonate 329.51
    n-methylformamide 328.6
    2-pentanol 112.86
    n-pentane 26.11
    1-propoxy-2-propanol 223.44
    1-methoxy-2-propyl acetate 278.6
    2-(2-methoxypropoxy) propanol 198.29
    mesitylene 74.01
    ε-caprolactone 452.31
    p-cymene 58.62
    epichlorohydrin 823.06
    1,1,1-trichloroethane 609.45
    2-aminoethanol 108.65
    morpholine-4-carbaldehyde 544.47
    sulfolane 582.87
    2,2,4-trimethylpentane 13.36
    2-methyltetrahydrofuran 447.99
    n-hexyl acetate 177.08
    isooctane 14.63
    2-(2-butoxyethoxy)ethanol 284.85
    sec-butyl acetate 160.24
    tert-butyl acetate 222.0
    decalin 29.34
    glycerin 78.79
    diglyme 599.79
    acrylic acid 257.98
    isopropyl myristate 78.86
    n-butyric acid 318.26
    acetyl acetate 248.51
    di(2-ethylhexyl) phthalate 63.19
    ethyl propionate 261.24
    nitromethane 803.92
    1,2-diethoxyethane 458.08
    benzonitrile 220.37
    trioctyl phosphate 48.29
    1-bromopropane 348.35
    gamma-valerolactone 671.31
    n-decanol 54.55
    triethyl phosphate 100.16
    4-methyl-2-pentanol 73.14
    propionitrile 389.0
    vinylene carbonate 338.22
    1,1,2-trichlorotrifluoroethane 339.59
    DMS 211.29
    cumene 66.56
    2-octanol 50.6
    2-hexanone 249.19
    octyl acetate 94.79
    limonene 85.96
    1,2-dimethoxyethane 506.92
    ethyl orthosilicate 94.51
    tributyl phosphate 68.0
    diacetone alcohol 215.3
    N,N-dimethylaniline 130.19
    acrylonitrile 485.21
    aniline 207.96
    1,3-propanediol 147.55
    bromobenzene 317.76
    dibromomethane 565.96
    1,1,2,2-tetrachloroethane 800.59
    2-methyl-cyclohexyl acetate 144.39
    tetrabutyl urea 82.17
    diisobutyl methanol 74.51
    2-phenylethanol 173.2
    styrene 146.47
    dioctyl adipate 114.09
    dimethyl sulfate 223.74
    ethyl butyrate 226.6
    methyl lactate 110.89
    butyl lactate 91.56
    diethyl carbonate 159.57
    propanediol butyl ether 109.39
    triethyl orthoformate 145.74
    p-tert-butyltoluene 55.66
    methyl 4-tert-butylbenzoate 149.56
    morpholine 936.76
    tert-butylamine 127.04
    n-dodecanol 42.75
    dimethoxymethane 345.63
    ethylene carbonate 289.27
    cyrene 148.24
    2-ethoxyethyl acetate 240.44
    2-ethylhexyl acetate 177.12
    1,2,4-trichlorobenzene 286.71
    4-methylpyridine 418.07
    dibutyl ether 141.77
    2,6-dimethyl-4-heptanol 74.51
    DEF 335.91
    dimethyl isosorbide 347.13
    tetrachloroethylene 541.1
    eugenol 156.8
    triacetin 188.59
    span 80 142.67
    1,4-butanediol 56.33
    1,1-dichloroethane 651.42
    2-methyl-1-pentanol 109.16
    methyl formate 244.11
    2-methyl-1-butanol 114.62
    n-decane 15.24
    butyronitrile 277.47
    3,7-dimethyl-1-octanol 81.49
    1-chlorooctane 69.66
    1-chlorotetradecane 27.55
    n-nonane 14.57
    undecane 11.37
    tert-butylcyclohexane 26.0
    cyclooctane 18.06
    cyclopentanol 151.02
    tetrahydropyran 712.78
    tert-amyl methyl ether 151.29
    2,5,8-trioxanonane 372.94
    1-hexene 122.55
    2-isopropoxyethanol 171.76
    2,2,2-trifluoroethanol 138.37
    methyl butyrate 297.03

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.085 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.96 %
Category 2
Products applied to the axillae
 0.025 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.96 %
Category 3
Products applied to the face/body using fingertips
 0.51 % Category 8
Products with significant anogenital exposure
 0.05 %
Category 4
Products related to fine fragrance
 0.47 % Category 9
Products with body and hand exposure, primarily rinse off
 0.92 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.12 % Category 10A
Household care products with mostly hand contact
 3.3 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.12 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 3.3 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.12 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 1.8 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.12 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 1.8 %
Category 6
Products with oral and lip exposure
 0.28 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Sassafras root bark (USA) 1a 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 0.16%
Sassafras root wood (USA) 1b 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 0.1%