1,2,4-trimethylcyclohexane

• ChemBase ID: 140405
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CC1CCC(C(C1)C)C
• Canonical SMILES: CC1CCC(C(C1)C)C
• InChI: InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3
• InChIKey: VCJPCEVERINRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethylcyclohexane
• IUPAC Traditional name: 1,2,4-trimethylcyclohexane
• Synonyms: 1,2,4-Trimethylcyclohexane, mixture of isomers; 1,2,4-三甲基环己烷异构体混合物

Database IDs

• CAS Number: 2234-75-5
• EC Number: 218-783-4
• MDL Number: MFCD00019385
• Beilstein Number: 1900477
• PubChem SID: 24885366; 162234649
• PubChem CID: 91517

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5284693
• LogD (pH = 7.4): 3.5284693
• Log P: 3.5284693
• Molar Refractivity: 41.2518 cm^3
• Polarizability: 16.623379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-143 °C(lit.)
• Flash Point: 19 °C; 66.2 °F
• Density: 0.786 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433; n20/D 1.433(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36-50/53
• Safety Statements: 9-16-26-29-33-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H400
• GHS Precautionary statements: P210-P273-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 3295 3/PG 2

Product Information

• Purity: ≥99.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H9(CH3)3

DETAILS

Sigma Aldrich - 677345

Packaging
100 mL in glass bottle