3-(2H3)methyl(2H13)hexane

• ChemBase ID: 138540
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCCC(C)CC
• Canonical SMILES: CCCC(CC)C
• InChI: InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
• InChIKey: VLJXXKKOSFGPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl(^2H₁₃)hexane
• IUPAC Traditional name: 3-(^2H₃)methyl(^2H₁₃)hexane
• Synonyms: 3-Methylhexane-d16; 3-甲基己烷-d16

Database IDs

• CAS Number: 284664-84-2
• MDL Number: MFCD00190484
• PubChem SID: 24872370; 162232795
• PubChem CID: 16213384

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.418157
• LogD (pH = 7.4): 3.418157
• Log P: 3.418157
• Molar Refractivity: 33.9568 cm^3
• Polarizability: 13.67605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -119 °C(lit.)
• Boiling Point: 91 °C(lit.)
• Flash Point: -1 °C; 30.2 °F
• Density: 0.798 g/mL at 25 °C
• Refractive Index: n20/D 1.388(lit.)
• Mass Shift: M+16

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1206
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H400
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331
• RID/ADR: UN 1206 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 115.98 by atom % calculation
• Linear Formula: CD3(CD2)2CD(CD3)CD2CD3

DETAILS

Sigma Aldrich - 491470

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.