(1,2-13C2)dec-1-yne

• ChemBase ID: 136119
• Molecular Formular: C10H18
• Molecular Mass: 140.23522968
• Monoisotopic Mass: 140.14756025
• SMILES: CCCCCCCC[13C]#[13CH]
• Canonical SMILES: CCCCCCCC[13C]#[13CH]
• InChI: InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3/i1+1,3+1
• InChIKey: ILLHQJIJCRNRCJ-ZKDXJZICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)dec-1-yne
• IUPAC Traditional name: (1,2-^1^3C₂)dec-1-yne
• Synonyms: 1-Decyne-1,2-13C2; 1-癸炔-1,2-13C2

Database IDs

• CAS Number: 1173021-84-5
• MDL Number: MFCD08705249
• PubChem SID: 162230390
• PubChem CID: 71309607

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1022577
• LogD (pH = 7.4): 4.1022577
• Log P: 4.1022577
• Molar Refractivity: 46.2738 cm^3
• Polarizability: 18.105852 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44 °C(lit.)
• Boiling Point: 174 °C(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.776 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 140.23 by atom % calculation
• Linear Formula: CH3(CH2)713C≡13CH

DETAILS

Sigma Aldrich - 655643

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.