1,2,3,4-Tetramethylbenzene

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  • Identifiers

    CAS number
    25619-60-7

    Molecular formula
    C10H14

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1417.0

  • Odor profile

    Phenolic 40.31%
    Woody 36.8%
    Leathery 35.91%
    Spicy 35.28%
    Earthy 34.65%
    Musty 34.21%
    Herbal 32.79%
    Burnt 30.9%
    Medicinal 29.28%
    Animal 29.26%

    Scent© AI

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.03 (weak base)

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point est.
    65.32 ˚C

  • Synonyms

    • 1,2,3,4-TETRAMETHYLBENZENE
    • 488-23-3
    • Prehnitene
    • Prehnitol
    • Benzene, 1,2,3,4-tetramethyl-
    • TETRAMETHYLBENZENE
    • UNII-96WT7D2WXJ
    • EINECS 207-673-1
    • MFCD00008521
    • NSC 93932
    • CCRIS 8659
    • CHEBI:38997
    • NSC-93932
    • 96WT7D2WXJ
    • 1,2,3,4-tetramethyl-benzene
    • DTXSID4060072
    • Benzene, tetramethyl-
    • Prehenitene
    • Tetramethylbenzenes
    • tetra-methyl benzene
    • 1,3,4-Tetramethylbenzene
    • UNII-5L4Y5PFP1R
    • 1,2,3,4tetramethylbenzene
    • 5L4Y5PFP1R
    • Benzene,2,3,4-tetramethyl-
    • Benzene, 1,2,3,4tetramethyl
    • 1,2,3,4-Tetramethylbenzene 100 microg/mL in Methanol
    • CHEMBL1797278
    • DTXCID3040645
    • Tetramethylbenzene (all isomers)
    • BCP07046
    • NSC93932
    • 1,2,3,4-TETRAMETHLYBENZENE
    • 1,2,3,4-TRITRAMETHYLBENZENE
    • AKOS009031131
    • CS-W006416
    • DS-7452
    • HY-W006416
    • s10933
    • PD158244
    • SY261146
    • DB-018721
    • NS00021173
    • Q27118087
    • 207-673-1

  • Applications

    1,2,3,4‑Tetramethylbenzene (prehnitene; CAS 25619‑60‑7) is used mainly as an intermediate and aromatic building block in organic synthesis: it can be selectively oxidized to benzene tetracarboxylic derivatives that lead to dianhydrides, curing agents and specialty polymer precursors; undergoes electrophilic substitutions (nitration, halogenation, sulfonation, alkylation, acylation) to access dyes, pigments, pharmaceuticals and agrochemicals; can be further functionalized (e.g., bromination/chloromethylation) to serve as a multifunctional node or crosslinker for ion‑exchange resins, networked materials, COFs/MOFs and catalyst precursors; is used as a high‑boiling nonpolar solvent/diluent in certain processes, as a probe molecule in shape‑selective catalysis studies on zeolites (isomerization, transalkylation/dealkylation), and as a model substrate in oxidation, soot‑formation and combustion‑kinetics research; and finds roles in petroleum analysis as a performance component and as a marker/internal standard for GC/GC‑MS, retention‑index calibration, and a reference compound in method development and quality control.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 189.03
    methanol 220.21
    isopropanol 158.95
    water 0.87
    ethyl acetate 479.22
    n-propanol 233.65
    acetone 368.41
    n-butanol 235.96
    acetonitrile 320.18
    DMF 609.7
    toluene 425.72
    isobutanol 166.26
    1,4-dioxane 1207.14
    methyl acetate 441.16
    THF 1369.74
    2-butanone 440.77
    n-pentanol 199.71
    sec-butanol 192.52
    n-hexane 419.15
    ethylene glycol 25.35
    NMP 642.86
    cyclohexane 330.29
    DMSO 272.39
    n-butyl acetate 644.62
    n-octanol 194.09
    chloroform 1187.44
    n-propyl acetate 384.17
    acetic acid 115.21
    dichloromethane 1134.66
    cyclohexanone 759.41
    propylene glycol 34.24
    isopropyl acetate 335.11
    DMAc 485.8
    2-ethoxyethanol 235.54
    isopentanol 196.84
    n-heptane 316.76
    ethyl formate 273.88
    1,2-dichloroethane 880.84
    n-hexanol 384.69
    2-methoxyethanol 285.82
    isobutyl acetate 294.04
    tetrachloromethane 491.94
    n-pentyl acetate 376.16
    transcutol 521.46
    n-heptanol 208.7
    ethylbenzene 388.33
    MIBK 329.42
    2-propoxyethanol 461.5
    tert-butanol 233.81
    MTBE 527.59
    2-butoxyethanol 273.93
    propionic acid 164.85
    o-xylene 345.55
    formic acid 37.74
    diethyl ether 843.16
    m-xylene 338.98
    p-xylene 443.85
    chlorobenzene 451.38
    dimethyl carbonate 218.92
    n-octane 154.39
    formamide 95.5
    cyclopentanone 868.24
    2-pentanone 439.32
    anisole 566.98
    cyclopentyl methyl ether 837.72
    gamma-butyrolactone 814.3
    1-methoxy-2-propanol 235.02
    pyridine 684.24
    3-pentanone 474.31
    furfural 606.83
    n-dodecane 83.31
    diethylene glycol 160.22
    diisopropyl ether 360.4
    tert-amyl alcohol 244.68
    acetylacetone 369.69
    n-hexadecane 96.42
    acetophenone 392.48
    methyl propionate 411.26
    isopentyl acetate 539.27
    trichloroethylene 1130.04
    n-nonanol 196.22
    cyclohexanol 256.25
    benzyl alcohol 209.01
    2-ethylhexanol 338.49
    isooctanol 184.92
    dipropyl ether 790.5
    1,2-dichlorobenzene 506.96
    ethyl lactate 114.77
    propylene carbonate 428.76
    n-methylformamide 258.89
    2-pentanol 202.18
    n-pentane 239.98
    1-propoxy-2-propanol 354.19
    1-methoxy-2-propyl acetate 429.25
    2-(2-methoxypropoxy) propanol 242.05
    mesitylene 286.43
    ε-caprolactone 616.24
    p-cymene 289.67
    epichlorohydrin 974.41
    1,1,1-trichloroethane 921.53
    2-aminoethanol 71.17
    morpholine-4-carbaldehyde 691.92
    sulfolane 780.42
    2,2,4-trimethylpentane 112.05
    2-methyltetrahydrofuran 972.04
    n-hexyl acetate 445.69
    isooctane 103.74
    2-(2-butoxyethoxy)ethanol 288.56
    sec-butyl acetate 301.4
    tert-butyl acetate 423.02
    decalin 231.39
    glycerin 45.37
    diglyme 666.52
    acrylic acid 121.16
    isopropyl myristate 263.66
    n-butyric acid 257.85
    acetyl acetate 272.95
    di(2-ethylhexyl) phthalate 155.26
    ethyl propionate 415.31
    nitromethane 317.63
    1,2-diethoxyethane 701.72
    benzonitrile 297.2
    trioctyl phosphate 129.68
    1-bromopropane 711.92
    gamma-valerolactone 899.2
    n-decanol 156.41
    triethyl phosphate 287.81
    4-methyl-2-pentanol 142.31
    propionitrile 379.89
    vinylene carbonate 406.09
    1,1,2-trichlorotrifluoroethane 332.09
    DMS 356.64
    cumene 293.53
    2-octanol 164.42
    2-hexanone 433.33
    octyl acetate 281.35
    limonene 408.43
    1,2-dimethoxyethane 702.31
    ethyl orthosilicate 303.44
    tributyl phosphate 167.93
    diacetone alcohol 258.51
    N,N-dimethylaniline 443.29
    acrylonitrile 379.4
    aniline 286.77
    1,3-propanediol 106.83
    bromobenzene 555.96
    dibromomethane 886.47
    1,1,2,2-tetrachloroethane 955.7
    2-methyl-cyclohexyl acetate 427.36
    tetrabutyl urea 234.7
    diisobutyl methanol 221.52
    2-phenylethanol 335.54
    styrene 411.77
    dioctyl adipate 277.69
    dimethyl sulfate 268.56
    ethyl butyrate 530.53
    methyl lactate 117.36
    butyl lactate 173.39
    diethyl carbonate 372.93
    propanediol butyl ether 125.84
    triethyl orthoformate 426.17
    p-tert-butyltoluene 301.23
    methyl 4-tert-butylbenzoate 355.07
    morpholine 966.46
    tert-butylamine 225.46
    n-dodecanol 132.15
    dimethoxymethane 551.88
    ethylene carbonate 387.41
    cyrene 244.53
    2-ethoxyethyl acetate 407.65
    2-ethylhexyl acetate 541.29
    1,2,4-trichlorobenzene 515.63
    4-methylpyridine 651.95
    dibutyl ether 511.06
    2,6-dimethyl-4-heptanol 221.52
    DEF 535.51
    dimethyl isosorbide 632.82
    tetrachloroethylene 755.36
    eugenol 283.77
    triacetin 277.93
    span 80 213.35
    1,4-butanediol 53.66
    1,1-dichloroethane 717.44
    2-methyl-1-pentanol 185.11
    methyl formate 219.78
    2-methyl-1-butanol 198.44
    n-decane 142.82
    butyronitrile 370.18
    3,7-dimethyl-1-octanol 198.01
    1-chlorooctane 328.11
    1-chlorotetradecane 157.26
    n-nonane 152.11
    undecane 105.29
    tert-butylcyclohexane 240.46
    cyclooctane 209.62
    cyclopentanol 271.69
    tetrahydropyran 1083.47
    tert-amyl methyl ether 452.78
    2,5,8-trioxanonane 451.54
    1-hexene 604.36
    2-isopropoxyethanol 204.13
    2,2,2-trifluoroethanol 76.48
    methyl butyrate 456.86

    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) 0.03%