2-methyloctane

• ChemBase ID: 110727
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCCCC(C)C
• Canonical SMILES: CCCCCCC(C)C
• InChI: InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
• InChIKey: ZUBZATZOEPUUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloctane
• IUPAC Traditional name: 2-methyloctane
• Synonyms: 2-Methyloctane; 2-METHYLOCTANE; 2-甲基辛烷

Database IDs

• CAS Number: 3221-61-2; 34464-40-9
• EC Number: 221-748-6
• MDL Number: MFCD00027307
• Beilstein Number: 1696918
• PubChem SID: 24885652; 162096002
• PubChem CID: 18591

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3072944
• LogD (pH = 7.4): 4.3072944
• Log P: 4.3072944
• Molar Refractivity: 43.1588 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-144 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.714 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.403

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; R:18
• Safety Statements: S:29
• 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 3295 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 99%
• Linear Formula: CH3(CH2)5CH(CH3)2

DETAILS

MP Biomedicals - 05216094

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 68170

Packaging
5 mL in glass bottle