3-methylnonane

• ChemBase ID: 110723
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCCCCCC(C)CC
• Canonical SMILES: CCCCCCC(CC)C
• InChI: InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3
• InChIKey: PLZDDPSCZHRBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnonane
• IUPAC Traditional name: nonane, 3-methyl-
• Synonyms: 3-Methylnonane; 3-METHYLNONANE; 3-甲基壬烷

Database IDs

• CAS Number: 5911-04-6
• EC Number: 227-631-6
• MDL Number: MFCD00027308
• Beilstein Number: 1718850
• PubChem SID: 162096201; 24885595
• PubChem CID: 22202

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.751863
• LogD (pH = 7.4): 4.751863
• Log P: 4.751863
• Molar Refractivity: 47.7598 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-167 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.732 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.413

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)CH2CH3

DETAILS

MP Biomedicals - 05216072

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 68080

Packaging
5 mL in glass bottle