1,2,4-Trimethylbenzene

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  • Identifiers

    CAS number
    95-63-6

    Molecular formula
    C9H12

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1023.0
    • Carbowax: 1281.0

  • Odor profile

    Woody 48.09%
    Phenolic 39.02%
    Leathery 35.63%
    Earthy 34.91%
    Spicy 34.72%
    Green 34.1%
    Herbal 32.55%
    Animal 30.84%
    Musty 29.51%
    Tobacco 28.89%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.06 (weak base)

    Molecular weight
    120.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -47.2 °F (USCG, 1999)
    • -43.77 °C
    • Heat of fusion at melting point= 1.3192X10+7 J/kmol; Liquid Molar Volume= 0.137779 cu m/kmol.
    • -25.4 °C
    • -43.8 °C
    • -25 °C
    • -44 °C
    • -14 °F
    • -77 °F

    Boiling point

    • 334.4 °F at 760 mmHg (USCG, 1999)
    • 168.89 °C
    • 176.12 °C
    • 176 °C
    • 169 °C
    • 349 °F
    • 337 °F

    Flash point est.
    42.87 ˚C

    Flash point expt.

    • 111 °F (USCG, 1999)
    • 44 °C
    • 112 °F (44 °C) (Closed cup)
    • 111 °F (44 °C) (Closed cup)
    • 44 °C c.c.
    • 112 °F

    Solubility expt.

    • 0.006 % (NIOSH, 2024)
    • Miscible with ethanol, benzene, ethyl ether, acetone, carbon tetrachloride, petroleum ether
    • In water, 57 mg/L at 25 °C
    • Miscible with ethanol, ether, acetone, benzene, petroleum ether, carbon tetrachloride
    • In water, 75.2 mg/L at 25 °C
    • 0.057 mg/mL at 25 °C
    • Solubility in water, g/100ml: 0.005
    • Solubility in water: very poor
    • Low
    • 0.006%

  • Synonyms

    • 1,2,4-TRIMETHYLBENZENE
    • Pseudocumene
    • 95-63-6
    • Pseudocumol
    • Psi-cumene
    • as-Trimethylbenzene
    • Benzene, 1,2,4-trimethyl-
    • 1,3,4-Trimethylbenzene
    • Uns-trimethylbenzene
    • 1,2,5-Trimethylbenzene
    • Asymmetrical trimethylbenzene
    • pseudo-cumene
    • .psi.-Cumene
    • 1,2,4-trimethyl-benzene
    • 1,2,4-Trimethyl benzene
    • Benzene, 1,2,5-trimethyl-
    • NSC 65600
    • HSDB 5293
    • EINECS 202-436-9
    • CCRIS 8146
    • DTXSID6021402
    • PSUEDO-CUMENE
    • UNII-34X0W8052F
    • CHEBI:34039
    • AI3-03976
    • NSC-65600
    • PSEUDOCUMENE [MI]
    • 1,2, 4-Trimethylbenzene
    • 1,2,5-trimethyl-benzene
    • DTXCID701402
    • 1.2.4-TRIMETHYLBENZENE
    • EC 202-436-9
    • TRIMETHYLBENZENE, 1,2,4-
    • 34X0W8052F
    • 1,2,4-Trimethylbenzene (pseudocumene)
    • 1,2,4-TRIMETHYLBENZENE [HSDB]
    • CAS-95-63-6
    • 1,2,4-Trimethylbenzene, analytical standard
    • Assymetrical trimethylbenzene
    • pseudo cumene
    • asTrimethylbenzene
    • Unstrimethylbenzene
    • PSICUMENE
    • laquo Psiraquo-Cumene
    • 1,4-Trimethylbenzene
    • laquo Psiraquo -Cumene
    • METHYL-P-XYLENE
    • 1,2,5Trimethylbenzene
    • 1,3,4Trimethylbenzene
    • Benzene,2,4-trimethyl-
    • Benzene, 1,2,4trimethyl
    • Benzene, 1,2,5trimethyl
    • BIDD:ER0682
    • CHEMBL1797280
    • WLN: 1R B1 D1
    • 1,2,4-Trimethylbenzene, 98%
    • 21 - VOCs (Perkin Elmer tubes)
    • BENZENE,1,2,4-TRIMETHYL-
    • NSC65600
    • Tox21_200518
    • Tox21_300049
    • MFCD00008527
    • STL268868
    • 06C - Benzene, Toluene and Xylenes
    • AKOS000120059
    • NCGC00247891-01
    • NCGC00247891-02
    • NCGC00254118-01
    • NCGC00258072-01
    • PS-11947
    • 1,2,4-Trimethylbenzene (ACD/Name 4.0)
    • NS00006467
    • S0662
    • T0469
    • EN300-20076
    • G92359
    • A937622
    • Q376994
    • 1,2,4-Trimethylbenzene 100 microg/mL in Methanol
    • F0001-2275
    • Z104476700
    • 1,2,4-Trimethylbenzene, certified reference material, TraceCERT(R)
    • 95-36-3
    • XBZ

  • Applications

    1,2,4-Trimethylbenzene (pseudocumene, CAS 95-63-6) is used as a medium-volatility aromatic solvent for alkyd, epoxy, and polyester resins in paints, varnishes, inks, and adhesives; as a gasoline reformate component that contributes to octane enhancement; as a feedstock for catalytic oxidation to trimellitic anhydride to produce trimellitate plasticizers, wire-enamel resins, heat-resistant coatings, and electrical insulation materials; as a scintillation solvent in liquid scintillator systems for particle-physics experiments; as a diluent/cleaning agent in industrial processing and laboratory workflows; and as a synthetic intermediate for selected dyes, additives, and specialty chemicals, as well as a reference/internal standard for calibration and quality control in environmental analysis and GC/MS of aromatic hydrocarbons.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 487.26
    methanol 357.61
    isopropanol 437.74
    water 0.49
    ethyl acetate 1128.29
    n-propanol 547.75
    acetone 872.2
    n-butanol 606.19
    acetonitrile 787.24
    DMF 756.73
    toluene 799.69
    isobutanol 405.55
    1,4-dioxane 1993.59
    methyl acetate 875.98
    THF 2165.03
    2-butanone 962.62
    n-pentanol 489.84
    sec-butanol 534.96
    n-hexane 1089.85
    ethylene glycol 48.38
    NMP 792.51
    cyclohexane 617.1
    DMSO 456.76
    n-butyl acetate 1392.95
    n-octanol 496.84
    chloroform 1917.67
    n-propyl acetate 749.09
    acetic acid 208.63
    dichloromethane 1758.45
    cyclohexanone 1294.34
    propylene glycol 91.49
    isopropyl acetate 739.04
    DMAc 659.12
    2-ethoxyethanol 490.96
    isopentanol 511.14
    n-heptane 742.03
    ethyl formate 458.73
    1,2-dichloroethane 1245.43
    n-hexanol 1103.25
    2-methoxyethanol 503.52
    isobutyl acetate 561.87
    tetrachloromethane 626.26
    n-pentyl acetate 607.14
    transcutol 1214.71
    n-heptanol 491.23
    ethylbenzene 589.62
    MIBK 689.53
    2-propoxyethanol 1130.49
    tert-butanol 629.08
    MTBE 1302.16
    2-butoxyethanol 550.44
    propionic acid 340.11
    o-xylene 513.62
    formic acid 44.86
    diethyl ether 1752.18
    m-xylene 586.7
    p-xylene 626.49
    chlorobenzene 688.86
    dimethyl carbonate 325.6
    n-octane 294.87
    formamide 96.54
    cyclopentanone 1298.54
    2-pentanone 958.49
    anisole 860.12
    cyclopentyl methyl ether 1524.01
    gamma-butyrolactone 1120.07
    1-methoxy-2-propanol 546.81
    pyridine 1060.06
    3-pentanone 924.65
    furfural 729.97
    n-dodecane 165.69
    diethylene glycol 351.44
    diisopropyl ether 773.01
    tert-amyl alcohol 623.61
    acetylacetone 735.9
    n-hexadecane 187.8
    acetophenone 542.92
    methyl propionate 786.71
    isopentyl acetate 1078.79
    trichloroethylene 1574.4
    n-nonanol 444.92
    cyclohexanol 578.5
    benzyl alcohol 360.36
    2-ethylhexanol 857.35
    isooctanol 414.37
    dipropyl ether 1812.59
    1,2-dichlorobenzene 629.49
    ethyl lactate 214.6
    propylene carbonate 629.29
    n-methylformamide 320.38
    2-pentanol 555.57
    n-pentane 558.86
    1-propoxy-2-propanol 926.24
    1-methoxy-2-propyl acetate 836.74
    2-(2-methoxypropoxy) propanol 455.09
    mesitylene 430.31
    ε-caprolactone 1028.43
    p-cymene 429.58
    epichlorohydrin 1431.9
    1,1,1-trichloroethane 1438.25
    2-aminoethanol 140.15
    morpholine-4-carbaldehyde 956.93
    sulfolane 955.56
    2,2,4-trimethylpentane 234.64
    2-methyltetrahydrofuran 1794.68
    n-hexyl acetate 878.82
    isooctane 228.25
    2-(2-butoxyethoxy)ethanol 638.26
    sec-butyl acetate 573.75
    tert-butyl acetate 821.18
    decalin 389.82
    glycerin 98.71
    diglyme 1134.31
    acrylic acid 213.11
    isopropyl myristate 448.27
    n-butyric acid 576.81
    acetyl acetate 516.32
    di(2-ethylhexyl) phthalate 237.69
    ethyl propionate 761.93
    nitromethane 531.94
    1,2-diethoxyethane 1366.22
    benzonitrile 487.88
    trioctyl phosphate 212.12
    1-bromopropane 1293.09
    gamma-valerolactone 1242.28
    n-decanol 355.08
    triethyl phosphate 351.7
    4-methyl-2-pentanol 375.76
    propionitrile 865.15
    vinylene carbonate 548.27
    1,1,2-trichlorotrifluoroethane 513.58
    DMS 485.77
    cumene 435.86
    2-octanol 385.35
    2-hexanone 856.62
    octyl acetate 509.7
    limonene 681.3
    1,2-dimethoxyethane 1232.71
    ethyl orthosilicate 391.45
    tributyl phosphate 269.28
    diacetone alcohol 560.96
    N,N-dimethylaniline 614.0
    acrylonitrile 706.8
    aniline 516.47
    1,3-propanediol 214.9
    bromobenzene 828.69
    dibromomethane 1427.99
    1,1,2,2-tetrachloroethane 1339.12
    2-methyl-cyclohexyl acetate 660.25
    tetrabutyl urea 345.79
    diisobutyl methanol 478.85
    2-phenylethanol 595.69
    styrene 641.73
    dioctyl adipate 424.66
    dimethyl sulfate 368.2
    ethyl butyrate 980.02
    methyl lactate 223.01
    butyl lactate 295.96
    diethyl carbonate 544.92
    propanediol butyl ether 293.03
    triethyl orthoformate 652.93
    p-tert-butyltoluene 439.27
    methyl 4-tert-butylbenzoate 492.46
    morpholine 1632.29
    tert-butylamine 570.33
    n-dodecanol 292.7
    dimethoxymethane 874.2
    ethylene carbonate 555.79
    cyrene 352.59
    2-ethoxyethyl acetate 643.53
    2-ethylhexyl acetate 996.45
    1,2,4-trichlorobenzene 639.7
    4-methylpyridine 1108.82
    dibutyl ether 1133.65
    2,6-dimethyl-4-heptanol 478.85
    DEF 964.45
    dimethyl isosorbide 849.71
    tetrachloroethylene 904.68
    eugenol 410.9
    triacetin 448.24
    span 80 411.61
    1,4-butanediol 110.29
    1,1-dichloroethane 1345.74
    2-methyl-1-pentanol 459.39
    methyl formate 267.98
    2-methyl-1-butanol 507.66
    n-decane 293.24
    butyronitrile 885.87
    3,7-dimethyl-1-octanol 498.23
    1-chlorooctane 652.34
    1-chlorotetradecane 275.78
    n-nonane 335.44
    undecane 210.45
    tert-butylcyclohexane 401.67
    cyclooctane 351.57
    cyclopentanol 520.03
    tetrahydropyran 2013.24
    tert-amyl methyl ether 1024.71
    2,5,8-trioxanonane 757.98
    1-hexene 1543.75
    2-isopropoxyethanol 457.35
    2,2,2-trifluoroethanol 98.43
    methyl butyrate 842.29

    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

Botanical

Name CAS Botanical Proportion
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.68%
Artemisia judaica (Egypt) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.25%
Artemisia judaica (Egypt) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.46%
Lawsonia inermis flower 1b Lawsonia inermis L. (syn. L. alba Lam.), fam. Lytraceae 0.1%
Indian curry leaf tree (leaf) Murraya koenigii Spreng., fam. Rutaceae 0.01%
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.06%
Fitweed root Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.45%
Alstonia scholaris Alstonia scholaris (L.) R.Br., fam. Apocynaceae 0.9%