Trimethylbenzene

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  • Identifiers

    CAS number
    25551-13-7

    Molecular formula
    C9H12

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 998.0

  • Odor profile

    Woody 42.28%
    Phenolic 40.68%
    Spicy 36.93%
    Leathery 35.89%
    Herbal 34.48%
    Earthy 34.2%
    Musty 31.4%
    Medicinal 29.78%
    Animal 29.41%
    Smoky 29.37%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    Molecular weight
    120.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -25 - -45 °C
    • -77 - (-)14 °F

    Boiling point

    • 165-176 °C
    • 329-349 °F

    Flash point est.
    45.73 ˚C

    Flash point expt.

    • 44 to 53 °C (closed cup)
    • 44-53 °C c.c.
    • 112-122 °F

    Solubility expt.

    • Solubility in water: very poor

  • Synonyms

    • 1,2,3-TRIMETHYLBENZENE
    • 526-73-8
    • Hemimellitene
    • Trimethylbenzene
    • Hemellitol
    • Hemimellitol
    • Benzene, 1,2,3-trimethyl-
    • 25551-13-7
    • ZK4R7UPH6R
    • 1,2,3-trimethyl-benzene
    • DTXSID8047769
    • CHEBI:34037
    • NSC-5167
    • 1,3-Trimethylbenzene
    • Hemimellitene, 90.5%
    • Benzene,2,3-trimethyl-
    • Trimethyl benzene
    • 1,2,3-Trimethylbenzene 100 microg/mL in Methanol
    • WLN: 1R B1 C1
    • 1,3-Trimethylbenzene, 90.5%
    • TRIMETHYLBENZENES
    • 1,2,3-Trimethylbenzene (>90%)
    • HSDB 6830
    • NSC 5167
    • 1,2,3-Trimethylbenzene, 90.5%
    • EINECS 208-394-8
    • EINECS 247-099-9
    • UNII-ZK4R7UPH6R
    • BRN 1903410
    • Trimethylbenzene, 1,2,3-
    • CCRIS 8145
    • UNII-A3F3279Q14
    • HSDB 7551
    • Benzene, 1,2,3-trimethyl-; 1,2,3-Trimethylbenzene; Hemimellitene; Hemimellitol; NSC 5167; NSC 65599
    • MFCD00008520
    • 1,2,3-TrimethyIbenzene
    • HEMIMELLITENE [HSDB]
    • 4-05-00-01007 (Beilstein Handbook Reference)
    • BIDD:ER0517
    • CHEMBL1797279
    • DTXCID7027750
    • DTXSID6049808
    • CHEBI:38641
    • NSC5167
    • 1,2,3-TRIMETHYL BENZENE
    • NSC65599
    • Tox21_303868
    • NSC-65599
    • AKOS009031505
    • 1,2,3-Trimethylbenzene (>90per cent)
    • NCGC00357131-01
    • CAS-526-73-8
    • FT153715
    • DB-246429
    • 1,2,3-Trimethylbenzene, analytical standard
    • NS00010824
    • T0468
    • EN300-19373
    • 1,2,3-Trimethylbenzene, technical grade, 90%
    • A829196
    • Q4352416
    • F0001-1357
    • Z104473658
    • trimethylarsenic dibromide;1,2,3-Trimethylbenzene;Hemimellitene
    • InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H

  • Applications

    Trimethylbenzene (CAS 25551-13-7, a mixture of the 1,2,3-/1,2,4-/1,3,5-isomers) is used mainly as a high-performance aromatic solvent for paints, varnishes, printing inks, adhesives and industrial cleaners; as a chemical intermediate—most notably oxidizing 1,2,4-trimethylbenzene to trimellitic anhydride—for engineering resins, plasticizers, heat-resistant coatings and alkyds; as a gasoline blending component to boost octane; as a process/reaction medium in organic synthesis, catalysis and the manufacture of resins, dyes and fine chemicals; as a solvent for liquid scintillation systems (pseudocumene); and as an aromatic carrier in oil-well treatments, metalworking fluids and agrochemical formulations, with purity, odor and occupational safety specifications tailored to each use.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 245.05
    methanol 244.27
    isopropanol 150.4
    water 0.58
    ethyl acetate 468.9
    n-propanol 242.15
    acetone 202.51
    n-butanol 257.16
    acetonitrile 287.49
    DMF 222.08
    toluene 320.08
    isobutanol 140.13
    1,4-dioxane 925.88
    methyl acetate 327.98
    THF 911.84
    2-butanone 325.87
    n-pentanol 204.98
    sec-butanol 191.21
    n-hexane 321.49
    ethylene glycol 20.66
    NMP 270.11
    cyclohexane 259.75
    DMSO 157.39
    n-butyl acetate 609.8
    n-octanol 130.52
    chloroform 987.05
    n-propyl acetate 297.57
    acetic acid 125.23
    dichloromethane 931.62
    cyclohexanone 464.81
    propylene glycol 26.59
    isopropyl acetate 280.79
    DMAc 221.57
    2-ethoxyethanol 215.26
    isopentanol 191.82
    n-heptane 248.59
    ethyl formate 203.71
    1,2-dichloroethane 643.87
    n-hexanol 376.73
    2-methoxyethanol 248.64
    isobutyl acetate 194.91
    tetrachloromethane 303.96
    n-pentyl acetate 254.4
    transcutol 732.54
    n-heptanol 156.29
    ethylbenzene 212.73
    MIBK 218.11
    2-propoxyethanol 432.97
    tert-butanol 218.76
    MTBE 464.06
    2-butoxyethanol 219.49
    propionic acid 148.71
    o-xylene 193.16
    formic acid 43.48
    diethyl ether 818.68
    m-xylene 215.93
    p-xylene 219.39
    chlorobenzene 318.71
    dimethyl carbonate 114.51
    n-octane 82.09
    formamide 86.7
    cyclopentanone 445.95
    2-pentanone 310.17
    anisole 359.01
    cyclopentyl methyl ether 536.18
    gamma-butyrolactone 434.15
    1-methoxy-2-propanol 190.02
    pyridine 530.54
    3-pentanone 326.48
    furfural 338.95
    n-dodecane 40.94
    diethylene glycol 141.72
    diisopropyl ether 265.32
    tert-amyl alcohol 234.75
    acetylacetone 229.66
    n-hexadecane 46.99
    acetophenone 227.84
    methyl propionate 295.95
    isopentyl acetate 449.81
    trichloroethylene 759.51
    n-nonanol 136.96
    cyclohexanol 211.58
    benzyl alcohol 153.16
    2-ethylhexanol 292.04
    isooctanol 135.84
    dipropyl ether 748.75
    1,2-dichlorobenzene 314.68
    ethyl lactate 73.21
    propylene carbonate 234.85
    n-methylformamide 142.04
    2-pentanol 183.31
    n-pentane 210.98
    1-propoxy-2-propanol 327.47
    1-methoxy-2-propyl acetate 361.69
    2-(2-methoxypropoxy) propanol 209.76
    mesitylene 153.71
    ε-caprolactone 417.56
    p-cymene 168.51
    epichlorohydrin 593.91
    1,1,1-trichloroethane 636.33
    2-aminoethanol 64.22
    morpholine-4-carbaldehyde 389.05
    sulfolane 347.98
    2,2,4-trimethylpentane 83.19
    2-methyltetrahydrofuran 675.26
    n-hexyl acetate 285.54
    isooctane 74.6
    2-(2-butoxyethoxy)ethanol 277.19
    sec-butyl acetate 215.56
    tert-butyl acetate 314.26
    decalin 129.26
    glycerin 38.12
    diglyme 544.49
    acrylic acid 97.36
    isopropyl myristate 155.75
    n-butyric acid 261.32
    acetyl acetate 230.76
    di(2-ethylhexyl) phthalate 101.94
    ethyl propionate 308.79
    nitromethane 234.48
    1,2-diethoxyethane 753.78
    benzonitrile 203.1
    trioctyl phosphate 76.1
    1-bromopropane 591.89
    gamma-valerolactone 501.2
    n-decanol 107.69
    triethyl phosphate 179.03
    4-methyl-2-pentanol 120.18
    propionitrile 317.11
    vinylene carbonate 232.59
    1,1,2-trichlorotrifluoroethane 215.51
    DMS 199.58
    cumene 156.75
    2-octanol 105.75
    2-hexanone 302.49
    octyl acetate 168.79
    limonene 258.34
    1,2-dimethoxyethane 530.34
    ethyl orthosilicate 205.17
    tributyl phosphate 105.21
    diacetone alcohol 191.37
    N,N-dimethylaniline 236.7
    acrylonitrile 274.79
    aniline 238.18
    1,3-propanediol 106.91
    bromobenzene 375.92
    dibromomethane 714.37
    1,1,2,2-tetrachloroethane 613.67
    2-methyl-cyclohexyl acetate 279.98
    tetrabutyl urea 127.49
    diisobutyl methanol 175.81
    2-phenylethanol 244.73
    styrene 255.56
    dioctyl adipate 167.89
    dimethyl sulfate 119.34
    ethyl butyrate 452.91
    methyl lactate 69.83
    butyl lactate 112.48
    diethyl carbonate 275.69
    propanediol butyl ether 97.04
    triethyl orthoformate 330.45
    p-tert-butyltoluene 172.7
    methyl 4-tert-butylbenzoate 213.09
    morpholine 762.15
    tert-butylamine 205.52
    n-dodecanol 89.14
    dimethoxymethane 323.95
    ethylene carbonate 232.05
    cyrene 153.51
    2-ethoxyethyl acetate 318.68
    2-ethylhexyl acetate 439.33
    1,2,4-trichlorobenzene 312.43
    4-methylpyridine 434.01
    dibutyl ether 380.71
    2,6-dimethyl-4-heptanol 175.81
    DEF 345.86
    dimethyl isosorbide 430.19
    tetrachloroethylene 465.81
    eugenol 181.95
    triacetin 187.72
    span 80 169.65
    1,4-butanediol 43.8
    1,1-dichloroethane 541.57
    2-methyl-1-pentanol 192.41
    methyl formate 103.68
    2-methyl-1-butanol 194.94
    n-decane 73.53
    butyronitrile 332.43
    3,7-dimethyl-1-octanol 159.1
    1-chlorooctane 186.71
    1-chlorotetradecane 83.85
    n-nonane 75.79
    undecane 51.8
    tert-butylcyclohexane 132.43
    cyclooctane 131.01
    cyclopentanol 185.17
    tetrahydropyran 884.11
    tert-amyl methyl ether 367.52
    2,5,8-trioxanonane 388.02
    1-hexene 499.25
    2-isopropoxyethanol 169.36
    2,2,2-trifluoroethanol 50.4
    methyl butyrate 324.59

    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
Santolina chamaecyparisus (France) 2 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.1%
Nicotiana forgetiana flower Nicotiana forgetiana Hort. ex Hensley (subgenus Petunioides), Solanaceae 0.55%
Artemisia barrelieri Artemisia barrelieri Besser, fam. Asteraceae (Compositae) 0.8%
Gourd, bitter (Columbia) flower headspace Momordica charantia, fam. Cucurbitaceae 0.05%