1-methyl-4-(propan-2-yl)benzene

• ChemBase ID: 109020
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CC(C)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
• InChIKey: HFPZCAJZSCWRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene
• IUPAC Traditional name: cymene
• Synonyms: p-CYMENE; 4-Isopropyltoluene; Paracymene; Cymene; 1-Isopropyl-4-methylbenzene; p-Cymene; p-Cymene; p-Isopropyltoluene; 对异丙基苯; 4-异丙基甲苯; 对异丙基甲苯; 对伞花烃; 对伞花烃; 对异丙基甲苯

Database IDs

• CAS Number: 99-87-6
• EC Number: 202-796-7
• MDL Number: MFCD00008893
• Beilstein Number: 1903377
• Merck Index: 142763
• PubChem SID: 24892383; 162094483; 24901011; 24858091
• PubChem CID: 7463
• CHEBI ID: 28768
• CHEMBL: 442915
• Chemspider ID: 7183
• FEMA ID: 2356
• KEGG ID: C06575
• Unique Ingredient Identifier: 1G1C8T1N7Q
• Wikipedia Title: Cymene
• Council of Europe Number: 620
• Flavis Number: 1.002

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7316763
• LogD (pH = 7.4): 3.7316763
• Log P: 3.7316763
• Molar Refractivity: 45.29 cm^3
• Polarizability: 17.61825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 23.4 mg/L in water
• Apperance: Colourless liquid
• Melting Point: -63.6°C; -68°C
• Boiling Point: 176-178 °C(lit.); 176-178°C; 177°C; 183°C
• Flash Point: 116.6 °F; 47 °C; 47°C; 47°C(116°F)
• Auto Ignition Point: 435°C; 817 °F
• Density: 0.857 g/cm^3; 0.86 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4900; n20/D 1.490(lit.); n20/D 1.491
• Vapor Pressure: 1.5 mmHg ( 20 °C); 3.7 mmHg ( 37.7 °C)
• Vapor Density: 4.62 (vs air)
• Organoleptic: citrus

Safety Information

• RTECS: GZ5950000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2046; UN2046
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R10
• Safety Statements: 26-36; 26-37; S16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 5.6 %
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2046 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥99.5% (GC); 95+%; 97%; 99%
• Grade: analytical standard; Kosher; NI
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3C6H4CH(CH3)2

DETAILS

MP Biomedicals - 05209561

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C121452

Packaging
1, 4 L in glass bottle
25 mL in glass bottle

Sigma Aldrich - W235601

Packaging
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

REFERENCES

• High-boiling solvent, e.g. in the Claisen allyl ether rearrangement: Org. Synth. Coll., 7, 177 (1990). For reaction scheme, see Allyl alcohol, A15026.