3,3-dimethyloctane

• ChemBase ID: 112872
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCCCCC(C)(C)CC
• Canonical SMILES: CCCCCC(CC)(C)C
• InChI: InChI=1S/C10H22/c1-5-7-8-9-10(3,4)6-2/h5-9H2,1-4H3
• InChIKey: DBULLUBYDONGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloctane
• IUPAC Traditional name: octane, 3,3-dimethyl-
• Synonyms: 3,3-DIMETHYL OCTANE; 3,3-Dimethyloctane; 3,3-二甲基辛烷

Database IDs

• CAS Number: 4110-44-5
• MDL Number: MFCD00048874
• PubChem SID: 162097825
• PubChem CID: 138117

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6073413
• LogD (pH = 7.4): 4.6073413
• Log P: 4.6073413
• Molar Refractivity: 47.6339 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161°C; 161°C
• Density: 0.74; 0.74 g/ml

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; R:18
• Safety Statements: 26-37; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05226352

MP Biomedicals Rare Chemical collection