(2H22)decane

• ChemBase ID: 149595
• Molecular Formular: C10H22
• Molecular Mass: 142.28168
• Monoisotopic Mass: 142.1721507
• SMILES: CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC
• InChI: InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: DIOQZVSQGTUSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂₂)decane
• IUPAC Traditional name: (^2H₂₂)decane
• Synonyms: Decane-d22; 癸烷-d22

Database IDs

• CAS Number: 16416-29-8
• MDL Number: MFCD00144865
• PubChem SID: 162243758; 24868697
• PubChem CID: 2733135

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9094124
• LogD (pH = 7.4): 4.9094124
• Log P: 4.9094124
• Molar Refractivity: 47.8122 cm^3
• Polarizability: 19.216736 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30 °C(lit.)
• Boiling Point: 174 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.842 g/mL at 25 °C
• Refractive Index: n20/D 1.407(lit.)
• Mass Shift: M+22

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2247
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-65
• Safety Statements: 62
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 2247 3/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 164.20 by atom % calculation
• Linear Formula: CD3(CD2)8CD3

DETAILS

Sigma Aldrich - 452416

Packaging
1, 5 g in ampule
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.