o-Cymene

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  • Identifiers

    CAS number
    527-84-4

    Molecular formula
    C10H14

    SMILES
    CC1=CC=CC=C1C(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1021.33
    • Carbowax: 1260.0

  • Odor profile

    Spicy 65.28%
    Herbal 63.64%
    Woody 58.22%
    Citrus 48.92%
    Terpenic 43.17%
    Fresh 42.18%
    Green 39.26%
    Phenolic 36.94%
    Earthy 36.87%
    Lemon 32.2%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.4 (weak base)

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -71.5 °C
    • MP: also reported as -75.24 °C and -81.53 °C for two unstable solid forms
    • -71.54 °C

    Boiling point

    • 178 °C
    • 177.00 to 179.00 °C. @ 760.00 mm Hg

    Flash point est.
    55.47 ˚C

    Solubility expt.

    • In water, 23.3 mg/L at 25 °C
    • Miscible with ethanol, ether, acetone, benzene, petroleum ether, carbon tetrachloride
    • 0.0233 mg/mL at 25 °C

  • Synonyms

    • O-CYMENE
    • 2-Isopropyltoluene
    • 527-84-4
    • o-Cymol
    • 1-Isopropyl-2-methylbenzene
    • o-Isopropyltoluene
    • CYMENE, ORTHO
    • 1-methyl-2-propan-2-ylbenzene
    • 1-Methyl-2-isopropylbenzene
    • 1-Methyl-2-(1-methylethyl)benzene
    • ortho-cymene
    • 1-Methyl-2-isopropylbenzol
    • Benzene, methyl(1-methylethyl)-
    • Benzene, 1-methyl-2-(1-methylethyl)-
    • HSDB 3427
    • EINECS 208-426-0
    • NSC 73976
    • BRN 1850838
    • UNII-2T13HF3266
    • NSC-73976
    • 2T13HF3266
    • 1-methyl,2-n-isopropylbenzene
    • 25155-15-1
    • 1-(1-methylethyl)-2-methylbenzene
    • 4-05-00-01057 (Beilstein Handbook Reference)
    • 1-Methyl-2-(1-methylethyl)-benzene
    • 2-Isopropyltoluene 100 microg/mL in Acetonitrile
    • isopropyl toluene
    • cymene (ortho-)
    • MFCD00008888
    • o-Cymene, 98%
    • 2-Methylisopropylbenzene
    • O-ISOPROPELTOLUENE
    • O-CYMENE [MI]
    • O-Mentha-1,3,5-triene
    • DTXSID1052165
    • CHEBI:89263
    • 1-methyl-2-(propan-2-yl)benzene
    • NSC73976
    • AKOS015840505
    • UN 2046
    • BS-52939
    • 1-Methyl-2-(1-methylethyl)benzene, 9CI
    • o-Cymene [UN2046] [Flammable liquid]
    • CS-0368263
    • NS00010825
    • T71005
    • Q27161449
    • 208-426-0

  • Applications

    o-Cymene (CAS 527-84-4, also known as 2-isopropyltoluene/1-methyl-2-isopropylbenzene) is used primarily as a high-boiling aromatic solvent/diluent in coatings, printing inks, adhesives, sealants, and agrochemical formulations, providing strong solvency for resins, viscosity control, and tailored evaporation profiles, and serving as an alternative to toluene/xylene to improve odor and open time; as a chemical intermediate it can be transformed by oxidation to the corresponding benzoic acid/benzaldehyde derivatives, or by nitration, sulfonation, and halogenation to deliver substituted aromatics used as building blocks for dyes, UV stabilizers, agrochemicals, and pharmaceutical candidates; in research it functions as a probe molecule in heterogeneous catalysis (Friedel–Crafts, isomerization, dealkylation, selective oxidation) and in kinetic/radical-oxidation studies; in fragrance-materials work it may appear at low levels as a warm terpenic note or as a process solvent in terpene extraction/fractionation, and it serves as a nonpolar medium for nanoparticle synthesis, additive dispersion, and as an aromatic carrier in asphaltene dispersants and metalworking additives.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1580.48
    methanol 1371.69
    isopropanol 1184.12
    water 0.39
    ethyl acetate 2700.85
    n-propanol 1440.28
    acetone 2968.84
    n-butanol 1521.6
    acetonitrile 2852.19
    DMF 1724.7
    toluene 2160.63
    isobutanol 1157.72
    1,4-dioxane 5780.07
    methyl acetate 2205.78
    THF 7410.86
    2-butanone 2513.99
    n-pentanol 1088.4
    sec-butanol 1100.29
    n-hexane 2465.19
    ethylene glycol 94.47
    NMP 2193.8
    cyclohexane 2289.46
    DMSO 1697.46
    n-butyl acetate 4604.91
    n-octanol 915.04
    chloroform 4440.04
    n-propyl acetate 1934.08
    acetic acid 577.12
    dichloromethane 4794.09
    cyclohexanone 4029.07
    propylene glycol 133.33
    isopropyl acetate 1592.8
    DMAc 1031.41
    2-ethoxyethanol 933.01
    isopentanol 1253.99
    n-heptane 1489.74
    ethyl formate 1370.06
    1,2-dichloroethane 3909.27
    n-hexanol 2474.39
    2-methoxyethanol 1272.68
    isobutyl acetate 1231.9
    tetrachloromethane 1406.27
    n-pentyl acetate 1398.13
    transcutol 2178.34
    n-heptanol 855.59
    ethylbenzene 990.97
    MIBK 1434.66
    2-propoxyethanol 2359.97
    tert-butanol 1483.87
    MTBE 3120.07
    2-butoxyethanol 907.4
    propionic acid 727.43
    o-xylene 886.76
    formic acid 99.16
    diethyl ether 5616.21
    m-xylene 1201.64
    p-xylene 1093.95
    chlorobenzene 1924.99
    dimethyl carbonate 604.54
    n-octane 490.85
    formamide 219.67
    cyclopentanone 3869.17
    2-pentanone 2506.1
    anisole 1414.9
    cyclopentyl methyl ether 4158.98
    gamma-butyrolactone 3467.81
    1-methoxy-2-propanol 1059.21
    pyridine 2842.12
    3-pentanone 2052.37
    furfural 1685.25
    n-dodecane 268.03
    diethylene glycol 722.6
    diisopropyl ether 1661.24
    tert-amyl alcohol 1137.17
    acetylacetone 1678.19
    n-hexadecane 312.49
    acetophenone 826.15
    methyl propionate 1725.13
    isopentyl acetate 2700.81
    trichloroethylene 4049.51
    n-nonanol 746.84
    cyclohexanol 1738.92
    benzyl alcohol 595.51
    2-ethylhexanol 1773.88
    isooctanol 698.64
    dipropyl ether 3807.86
    1,2-dichlorobenzene 1334.32
    ethyl lactate 354.22
    propylene carbonate 1649.43
    n-methylformamide 847.73
    2-pentanol 1183.37
    n-pentane 1460.15
    1-propoxy-2-propanol 1787.27
    1-methoxy-2-propyl acetate 1735.3
    2-(2-methoxypropoxy) propanol 621.44
    mesitylene 783.49
    ε-caprolactone 2834.05
    p-cymene 698.54
    epichlorohydrin 4201.91
    1,1,1-trichloroethane 3501.54
    2-aminoethanol 250.54
    morpholine-4-carbaldehyde 2142.8
    sulfolane 3146.01
    2,2,4-trimethylpentane 446.34
    2-methyltetrahydrofuran 5862.75
    n-hexyl acetate 1828.6
    isooctane 419.2
    2-(2-butoxyethoxy)ethanol 954.7
    sec-butyl acetate 1085.18
    tert-butyl acetate 1749.03
    decalin 701.28
    glycerin 160.34
    diglyme 1934.72
    acrylic acid 449.58
    isopropyl myristate 723.75
    n-butyric acid 1359.9
    acetyl acetate 1056.46
    di(2-ethylhexyl) phthalate 359.82
    ethyl propionate 1494.6
    nitromethane 1553.25
    1,2-diethoxyethane 2832.71
    benzonitrile 1167.19
    trioctyl phosphate 378.24
    1-bromopropane 3603.16
    gamma-valerolactone 3355.32
    n-decanol 558.22
    triethyl phosphate 511.1
    4-methyl-2-pentanol 687.88
    propionitrile 2368.24
    vinylene carbonate 1371.57
    1,1,2-trichlorotrifluoroethane 944.0
    DMS 889.1
    cumene 594.11
    2-octanol 680.19
    2-hexanone 2034.93
    octyl acetate 848.5
    limonene 1374.51
    1,2-dimethoxyethane 2790.62
    ethyl orthosilicate 568.35
    tributyl phosphate 485.75
    diacetone alcohol 1059.77
    N,N-dimethylaniline 785.44
    acrylonitrile 1875.94
    aniline 1228.44
    1,3-propanediol 491.98
    bromobenzene 2344.53
    dibromomethane 4089.53
    1,1,2,2-tetrachloroethane 3100.99
    2-methyl-cyclohexyl acetate 1156.4
    tetrabutyl urea 612.98
    diisobutyl methanol 833.89
    2-phenylethanol 1014.73
    styrene 1247.6
    dioctyl adipate 664.02
    dimethyl sulfate 690.57
    ethyl butyrate 2129.77
    methyl lactate 349.75
    butyl lactate 549.13
    diethyl carbonate 963.5
    propanediol butyl ether 483.7
    triethyl orthoformate 1141.33
    p-tert-butyltoluene 675.88
    methyl 4-tert-butylbenzoate 681.23
    morpholine 5114.7
    tert-butylamine 1313.9
    n-dodecanol 449.23
    dimethoxymethane 2149.08
    ethylene carbonate 1482.86
    cyrene 531.5
    2-ethoxyethyl acetate 1312.61
    2-ethylhexyl acetate 2489.13
    1,2,4-trichlorobenzene 1244.6
    4-methylpyridine 2934.02
    dibutyl ether 2424.98
    2,6-dimethyl-4-heptanol 833.89
    DEF 2226.32
    dimethyl isosorbide 1354.53
    tetrachloroethylene 2168.97
    eugenol 545.42
    triacetin 669.63
    span 80 623.94
    1,4-butanediol 214.79
    1,1-dichloroethane 3753.04
    2-methyl-1-pentanol 937.62
    methyl formate 844.83
    2-methyl-1-butanol 1242.79
    n-decane 469.65
    butyronitrile 2693.33
    3,7-dimethyl-1-octanol 834.92
    1-chlorooctane 1247.84
    1-chlorotetradecane 477.01
    n-nonane 571.6
    undecane 339.02
    tert-butylcyclohexane 696.35
    cyclooctane 927.5
    cyclopentanol 1597.99
    tetrahydropyran 7035.6
    tert-amyl methyl ether 2053.8
    2,5,8-trioxanonane 1047.52
    1-hexene 3821.9
    2-isopropoxyethanol 802.09
    2,2,2-trifluoroethanol 179.34
    methyl butyrate 1877.54

    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
Achillea collina Achillea collina Becker, fam. Asteraceae (Compositae) 2.2%
Olibanum, Frankincense (Aden) 8016-36-2 Boswellia carterii Birdwood, fam. Burseraceae 0.5%
Orange leaf, sweet (North Africa) 3 Citrus sinensis (L.) Osbeck, cultivar Valencia late, fam. Rutaceae 0.09%
Pinus pinaster (France) 8000-26-8 Pinus pinaster Ait., fam. Pinaceae 0.01%
Pinus strobus 1 Pinus strobus L. (White Pine), fam. Pinaceae 0.05%
Cypress cones (Egypt) 8013-86-3 Cupressus sempervirens L. (C. fastigiata DC), fam. Cupressaceae 0.1%
Lepechinia urbanii Lepechinia urbanii (Briq.) Epling, fam. Lamiaceae (Labiatae) 0.34%
Mastic gum (Greece) 2 61789-92-2 Pistacia lentiscus L., var. Chia, fam. Anacardiaceae 0.01%
Cistus (Spain) 2 8016-26-0 Cistus ladaniferus L. var. maculatus Dun, fam. Cistaceae 0.01%
Juniper leaf (France) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.01%
Persea podadenia leaf Persea podadenia Blake, subgenus Eriodaphne, fam. Lauraceae 0.46%
Bitter orange leaf (Petitgrain) (Italy) 1 8014-17-3 Citrus aurantium L., ssp. amara Engl., fam. Rutaceae 0.01%
Mandarin leaf (Petitgrain mandarin.) (Italy) Citrus reticulata Blanco (C. deliciosa Tenore), fam. Rutaceae 0.01%
Lemon leaf (petitgrain) (Italy) 4 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.01%
Orange leaf, sweet (Italy) 1 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.04%
Orange leaf, sweet (Italy) 2a Valencia Late Citrus sinensis (L.) Osbeck, cultivar Valencia late, fam. Rutaceae 0.03%
Orange leaf, sweet (Italy) 2b Biondo Comune Citrus sinensis (L.) Osbeck, cultivar Biondo Comune, fam. Rutaceae 0.06%
Orange leaf, sweet (Italy) 2c Moro Citrus sinensis (L.) Osbeck, cultivar Moro, fam. Rutaceae 0.08%
Lavender (Italy) 1a 8000-28-0 Lavandula angustifolia Mill. (L. officnalis Chaix), fam. Lamiaceae 0.14%
Lavender (Italy) 1b 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.3%
Pinus sibirica (Mongolia) 1b Pinus sibirica (Rupr.) Mayr (Siberian pine), fam. Pinaceae 0.1%
Rose (Bulgaria) 4a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Rose (Bulgaria) 4b 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Rose (Bulgaria) 4c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Turmeric (China) 3 8024-37-1 Curcuma longa L. (C. domestica Val.), fam. Zingiberaceae 0.01%
Tagetes (Argentina) 3 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.3%
Eucalyptus globulus (Italy) 1a hydrodistiled 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.2%
Eucalyptus globulus (Italy) 1b CO2-extract 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.2%
Santolina insularis (Italy) 1a CO2-extract Santolina insularis L., fam. Asteraceae (Compositae) 0.5%
Santolina insularis (Italy) 1b hydrodistilled Santolina insularis L., fam. Asteraceae (Compositae) 1.1%
Eupatorium cannabinum Eupatorium cannabinum L. ssp. cannabinum, fam. Astercaceae (Compositae) 0.1%
Orange leaf, sweet (Italy) 3 Valencia late Citrus sinensis (L.) Osbeck, cultivar Valencia late, fam. Rutaceae 0.05%
Lemon leaf (petitgrain) (Italy) 5 Femminello 84929-31-7 Citrus limon (L.) Burm. f., cultivar Femminello, fam. Rutaceae 0.01%
Citrus cybrid leaf (Italy) Citrus sinensis (L.) Osbeck x C. limon (L.) Burm. f., fam. Rutaceae 0.05%
Sideritis raeseri (Greece) Sideritis raeseri Boiss.et Heldr.ssp.attica (Heldr.) Pap.et Kok, Lamiaceae 0.01%
Espeletia weddellii leaf Espeletia weddellii Sch. Bip. ex Wedd., fam. Asteraceae (Compositae) 0.2%
Satureja boliviana (Argentina) Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 1.4%
Micromeria graeca (Greece) Micromeria graeca (L.) Bentham et Reichenb., fam. Lamiaceae (Labiatae) 0.02%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%
Lavender (Bulgaria) 2 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.01%
Lavender (Ukraine) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.11%
Lavender (Australia) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.03%
Lavender (Moldova) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.03%