1-methyl-3-(propan-2-yl)benzene

• ChemBase ID: 53537
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: c1(cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)C(C)C
• InChI: InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
• InChIKey: XCYJPXQACVEIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)benzene
• IUPAC Traditional name: M-cymene
• Synonyms: 1-Isopropyl-3-methylbenzene; 3-Isopropyltoluene; m-Cymene; 1-Isopropyl-3-methylbenzene; 1-异丙基-3-甲基苯; 间异丙基甲苯; 间伞花烃

Database IDs

• CAS Number: 535-77-3
• EC Number: 208-617-9
• MDL Number: MFCD00008891
• Beilstein Number: 1851357
• PubChem SID: 24858089; 24855411; 162058300
• PubChem CID: 10812

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: 17.618591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -64 °C(lit.)
• Boiling Point: 175 °C(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.861 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.); n20/D 1.493
• Vapor Pressure: 4 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: IRRITANT
• RTECS: DA6127310
• UN Number: 2046
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• TSCA Listed: false
• 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: ≥99.0% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3C6H4CH(CH3)2

DETAILS

Sigma Aldrich - 255289

Packaging
100, 500 mg in ampule