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99-87-6

Basic Information
CAS No.: 99-87-6
Name: p-Cymene
Article Data: 646
Molecular Structure:
Molecular Structure of 99-87-6 (p-Cymene)
Formula: C10H14
Molecular Weight: 134.221
Synonyms: p-Cymene(8CI);1-Isopropyl-4-methylbenzene;1-Methyl-4-(1-methylethyl)benzene;1-Methyl-4-isopropylbenzene;2-p-Tolylpropane;4-Cymene;4-Isopropyl-1-methylbenzene;4-Methylisopropylbenzene;Camphogen;Dolcymene;NSC 4162;p-Cymol;p-Isopropyltoluene;p-Methylcumene;p-Methylisopropylbenzene;
EINECS: 202-796-7
Density: 0.861 g/cm3
Melting Point: -68 °C
Boiling Point: 173.9 °C at 760 mmHg
Flash Point: 47.2 °C
Solubility: practically insoluble in water
Appearance: colourless liquid with a characteristic odour
Hazard Symbols: IrritantXi
Risk Codes: 10-36/37/38
Safety: 26-36
Transport Information: UN 2046 3/PG 3
PSA: 0.00000
LogP: 3.11840
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Chemistry

The Molecular Structure of 4-Isopropyltoluene (CAS NO.99-87-6):

Empirical Formula: C10H14
Molecular Weight: 134.2182 
IUPAC Name: 1-methyl-4-propan-2-ylbenzene 
Appearance: colourless liquid with a characteristic odour
Nominal Mass: 134 Da
Average Mass: 134.2182 Da
Monoisotopic Mass: 134.10955 Da 
Index of Refraction: 1.492
Molar Refractivity: 45.26 cm3
Molar Volume: 155.7 cm3
Surface Tension: 28.5 dyne/cm
Density: 0.861 g/cm3
Flash Point: 47.2 °C
Enthalpy of Vaporization: 39.34 kJ/mol
Boiling Point: 173.9 °C at 760 mmHg
Vapour Pressure: 1.65 mmHg at 25°C 
Storage temp: Flammables area
Water Solubility: PRACTICALLY INSOLUBLE 
Stability: Stable.Flammable.Incompatible with strong oxidizing agents, strong acids, strong bases
InChI
InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Smiles
c1(C(C)C)ccc(C)cc1 
Synonyms: 4-Cymene ; 4-Methylisopropylbenzene ; 4-Isopropyltoluene ; 1-Methyl-4-isopropylbenzene ; 1-Isopropyl-4-methylbenzene ; Dolcymene ; cymene, 4- ; Cymene para 
Product Categories: Analytical Chemistry;Standard Solution of Volatile Organic Compounds for Water & Soil Analysis;Standard Solutions (VOC)

Uses

 4-Isopropyltoluene (CAS NO.99-87-6) is a constituent of a number of essential oils, most commonly the oil of cumin and thyme.

Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H MOD

    FCTXAV    Food and Cosmetics Toxicology. 12 (1974),401.
2.    

orl-rat LD50:4750 mg/kg

    FCTXAV    Food and Cosmetics Toxicology. 2 (1964),327.

Mildly toxic by ingestion. Humans sustain central nervous system effects at low doses. A skin irritant. Flammable liquid. Explosion Hazard: Slight in the form of vapor. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 10-36/37/38 
R10: Flammable
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
RIDADR: UN 2046 3/PG 3
WGK Germany: 2
RTECS: GZ5950000
HazardClass: 3
PackingGroup: III

Specification

There are two less common geometric isomers of cymene : o-Cymene , in which the alkyl groups are ortho-substituted, and m-cymene , in which they are meta-substituted . p-Cymene is the only natural isomer.