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

• ChemBase ID: 148984
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: Cc1ccccc1C(C)C
• Canonical SMILES: CC(c1ccccc1C)C
• InChI: InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
• InChIKey: WWRCMNKATXZARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(propan-2-yl)benzene
• IUPAC Traditional name: 1-methyl-2-isopropylbenzene
• Synonyms: 1-Isopropyl-2-methylbenzene; 2-Isopropyltoluene; o-Cymene; O-异丙基甲苯; 邻异丙基甲苯; 邻伞花烃

Database IDs

• CAS Number: 527-84-4
• EC Number: 208-426-0
• MDL Number: MFCD00008888
• Beilstein Number: 1850838
• PubChem SID: 24855410; 162243154; 24858086
• PubChem CID: 10703

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: 17.618553 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -72--71 °C(lit.)
• Boiling Point: 178 °C(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.877 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.); n20/D 1.501
• Vapor Pressure: 3.6 mmHg ( 37.7 °C)

Safety Information

• RTECS: DA6127300
• UN Number: 2046
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3C6H4CH(CH3)2

DETAILS

Sigma Aldrich - 255270

Packaging
100, 500 mg in ampule