4-Methylbenzaldehyde

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  • Identifiers

    CAS number
    104-87-0

    Molecular formula
    C8H8O

    SMILES
    CC1=CC=C(C=C1)C=O

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1079.0
    • Carbowax: 1642.0

  • Odor profile

    Sweet 92.89%
    Fruity 86.37%
    Almond 83.91%
    Cherry 83.55%
    Bitter 72.11%
    Powdery 47.33%
    Phenolic 47.27%
    Nutty 45.83%
    Spicy 45.64%
    Anisic 44.34%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    120.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -6 °C

    Boiling point

    • 204 °C
    • BP: 106 °C at 10 mm Hg
    • 204.00 °C. @ 760.00 mm Hg

    Flash point est.
    77.06 ˚C

    Solubility expt.

    • Miscible with ethanol, ethyl ether, acetone; very soluble in chloroform
    • In water, 2.27X10+3 mg/L at 25 °C
    • 2.27 mg/mL at 25 °C

  • Synonyms

    • p-Tolualdehyde
    • 4-METHYLBENZALDEHYDE
    • 104-87-0
    • 4-Tolualdehyde
    • p-Formyltoluene
    • p-Methylbenzaldehyde
    • p-Tolylaldehyde
    • p-Toluylaldehyde
    • Benzaldehyde, 4-methyl-
    • para-Tolualdehyde
    • para-Methylbenzaldehyde
    • para-Toluyl aldehyde
    • 4-Methyl-Benzaldehyde
    • Paratolualdehyde
    • 4-Toluylaldehyde
    • PTAL
    • FEMA No. 3068
    • CCRIS 2942
    • HSDB 5361
    • TOLUALDEHYDE, P-
    • p-tolyl aldehyde
    • p-toluic aldehyde
    • UNII-GAX22QZ28Q
    • NSC 2224
    • EINECS 203-246-9
    • MFCD00006954
    • p-methyl benzaldehyde
    • DTXSID9041520
    • CHEBI:28617
    • p-4-methylbenzaldehyde
    • AI3-24380
    • NSC-2224
    • GAX22QZ28Q
    • P-TOLUALDEHYDE [FCC]
    • CHEMBL190927
    • DTXCID7021520
    • 4-METHYLBENZALDEHYDE [HSDB]
    • FEMA NO. 3068, P-
    • 4-methyl benzaldehyde
    • pFormyltoluene
    • pTolualdehyde
    • pToluylaldehyde
    • pTolylaldehyde
    • 4Tolualdehyde
    • p-tolu-aldehyde
    • p-toluenealdehyde
    • p-tolyl-methanone
    • pMethylbenzaldehyde
    • p-Tolualdehyde, c
    • paraToluyl aldehyde
    • paraMethylbenzaldehyde
    • Benzaldehyde, 4methyl
    • p-Tolualdehyde, 97%
    • benzaldehyde, p-methyl-
    • bmse000527
    • SCHEMBL29171
    • p-Tolualdehyde, >=97%, FG
    • NSC2224
    • OZAGREL SODIUM IMPURITY 19
    • p-Tolualdehyde, analytical standard
    • 4-METHYLBENZALDEHYDE [INCI]
    • Tox21_304012
    • BDBM50159265
    • STL194064
    • AKOS000119345
    • CS-W013576
    • HY-W012860
    • PS-5663
    • NCGC00357225-01
    • AC-16956
    • CAS-104-87-0
    • DB-003768
    • NS00013243
    • T0259
    • T1073
    • EN300-20307
    • C06758
    • p-Tolualdehyde, Vetec(TM) reagent grade, 97%
    • Q3266675
    • F2190-0585
    • Z104477698
    • 203-246-9

  • Applications

    p-Tolualdehyde (CAS 104-87-0) is an important aromatic aldehyde widely used as an intermediate in pharmaceutical synthesis (antihypertensive, anti-inflammatory, antibacterial agents), as a precursor for producing p-toluic acid, 4-methylbenzyl alcohol and benzylidene derivatives for photoinitiators, UV stabilizers and fluorescent brighteners; it also serves the flavor and fragrance industry to impart cherry, almond and honey notes, is employed in the manufacture of agrochemicals, azo dyes, rubber vulcanization agents, alkyd, polyester and epoxy resins, and functions as a curing or cross-linking component in coatings and printing inks, thanks to the highly reactive –CHO group that enables construction of multifunctional p-methylbenzyl frameworks, ultimately improving efficiency, colorfastness, thermal stability and sensory properties of industrial products.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1350.75
    methanol 296.44
    isopropanol 1114.5
    water 2.95
    ethyl acetate 3106.84
    n-propanol 1218.86
    acetone 3060.22
    n-butanol 941.03
    acetonitrile 3100.77
    DMF 2650.4
    toluene 288.34
    isobutanol 845.3
    1,4-dioxane 1650.21
    methyl acetate 2983.75
    THF 2656.29
    2-butanone 3110.08
    n-pentanol 477.89
    sec-butanol 1063.76
    n-hexane 44.15
    ethylene glycol 213.4
    NMP 1518.41
    cyclohexane 44.54
    DMSO 2150.19
    n-butyl acetate 907.25
    n-octanol 194.28
    chloroform 2643.98
    n-propyl acetate 1012.52
    acetic acid 1294.51
    dichloromethane 3741.67
    cyclohexanone 1791.75
    propylene glycol 392.17
    isopropyl acetate 1073.42
    DMAc 1438.59
    2-ethoxyethanol 754.52
    isopentanol 710.75
    n-heptane 41.92
    ethyl formate 1457.27
    1,2-dichloroethane 2509.82
    n-hexanol 505.93
    2-methoxyethanol 1483.49
    isobutyl acetate 462.72
    tetrachloromethane 286.24
    n-pentyl acetate 347.22
    transcutol 2363.66
    n-heptanol 202.47
    ethylbenzene 202.86
    MIBK 740.21
    2-propoxyethanol 844.59
    tert-butanol 1074.77
    MTBE 943.69
    2-butoxyethanol 446.34
    propionic acid 1613.14
    o-xylene 192.24
    formic acid 328.5
    diethyl ether 1129.33
    m-xylene 216.05
    p-xylene 264.14
    chlorobenzene 632.31
    dimethyl carbonate 761.21
    n-octane 17.38
    formamide 1035.64
    cyclopentanone 2940.95
    2-pentanone 1957.53
    anisole 631.69
    cyclopentyl methyl ether 904.93
    gamma-butyrolactone 3711.63
    1-methoxy-2-propanol 1203.23
    pyridine 1681.22
    3-pentanone 1399.11
    furfural 1902.14
    n-dodecane 16.1
    diethylene glycol 569.38
    diisopropyl ether 268.29
    tert-amyl alcohol 904.34
    acetylacetone 1883.6
    n-hexadecane 18.33
    acetophenone 609.46
    methyl propionate 2267.67
    isopentyl acetate 656.47
    trichloroethylene 4629.52
    n-nonanol 168.37
    cyclohexanol 527.78
    benzyl alcohol 400.44
    2-ethylhexanol 279.69
    isooctanol 173.0
    dipropyl ether 449.59
    1,2-dichlorobenzene 571.25
    ethyl lactate 364.04
    propylene carbonate 1621.11
    n-methylformamide 1787.95
    2-pentanol 685.64
    n-pentane 43.74
    1-propoxy-2-propanol 655.15
    1-methoxy-2-propyl acetate 843.68
    2-(2-methoxypropoxy) propanol 448.63
    mesitylene 124.67
    ε-caprolactone 1505.72
    p-cymene 124.81
    epichlorohydrin 3914.25
    1,1,1-trichloroethane 2147.78
    2-aminoethanol 552.16
    morpholine-4-carbaldehyde 1432.14
    sulfolane 2467.96
    2,2,4-trimethylpentane 32.48
    2-methyltetrahydrofuran 2039.85
    n-hexyl acetate 518.45
    isooctane 29.87
    2-(2-butoxyethoxy)ethanol 659.36
    sec-butyl acetate 593.65
    tert-butyl acetate 886.59
    decalin 39.9
    glycerin 413.17
    diglyme 1242.52
    acrylic acid 1175.8
    isopropyl myristate 199.14
    n-butyric acid 1801.89
    acetyl acetate 1121.47
    di(2-ethylhexyl) phthalate 155.9
    ethyl propionate 1003.0
    nitromethane 3997.1
    1,2-diethoxyethane 735.73
    benzonitrile 608.91
    trioctyl phosphate 122.81
    1-bromopropane 1120.26
    gamma-valerolactone 2590.03
    n-decanol 131.46
    triethyl phosphate 219.29
    4-methyl-2-pentanol 296.69
    propionitrile 1742.01
    vinylene carbonate 1304.15
    1,1,2-trichlorotrifluoroethane 1367.84
    DMS 612.75
    cumene 135.95
    2-octanol 139.55
    2-hexanone 866.12
    octyl acetate 255.5
    limonene 182.86
    1,2-dimethoxyethane 1147.66
    ethyl orthosilicate 202.02
    tributyl phosphate 167.5
    diacetone alcohol 965.7
    N,N-dimethylaniline 317.68
    acrylonitrile 2114.04
    aniline 536.11
    1,3-propanediol 838.88
    bromobenzene 640.06
    dibromomethane 1911.79
    1,1,2,2-tetrachloroethane 2677.44
    2-methyl-cyclohexyl acetate 367.26
    tetrabutyl urea 197.64
    diisobutyl methanol 174.91
    2-phenylethanol 386.98
    styrene 276.36
    dioctyl adipate 302.26
    dimethyl sulfate 950.09
    ethyl butyrate 664.88
    methyl lactate 617.35
    butyl lactate 279.17
    diethyl carbonate 456.21
    propanediol butyl ether 385.34
    triethyl orthoformate 340.28
    p-tert-butyltoluene 117.62
    methyl 4-tert-butylbenzoate 370.33
    morpholine 2074.09
    tert-butylamine 568.22
    n-dodecanol 100.86
    dimethoxymethane 1285.45
    ethylene carbonate 1010.04
    cyrene 403.09
    2-ethoxyethyl acetate 592.73
    2-ethylhexyl acetate 462.18
    1,2,4-trichlorobenzene 682.11
    4-methylpyridine 1260.7
    dibutyl ether 287.18
    2,6-dimethyl-4-heptanol 174.91
    DEF 1554.83
    dimethyl isosorbide 774.89
    tetrachloroethylene 1315.74
    eugenol 386.55
    triacetin 536.14
    span 80 321.03
    1,4-butanediol 261.75
    1,1-dichloroethane 2779.5
    2-methyl-1-pentanol 421.47
    methyl formate 1385.23
    2-methyl-1-butanol 724.21
    n-decane 24.65
    butyronitrile 1318.56
    3,7-dimethyl-1-octanol 219.35
    1-chlorooctane 142.57
    1-chlorotetradecane 56.03
    n-nonane 24.18
    undecane 19.8
    tert-butylcyclohexane 44.5
    cyclooctane 15.99
    cyclopentanol 828.55
    tetrahydropyran 1568.98
    tert-amyl methyl ether 586.15
    2,5,8-trioxanonane 750.02
    1-hexene 261.92
    2-isopropoxyethanol 531.98
    2,2,2-trifluoroethanol 564.36
    methyl butyrate 1258.93

    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
Lemon leaf (petitgrain) 2 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.05%
Tanacetum parthenium (The Netherlands) Tanacetum parthenium (L.) Schultz-Bip. (Feverfew), Asteraceae (Compositae) 0.01%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.01%
Catharanthus roseus marcs Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.4%