(2,2-2H2)tridecanoic acid

• ChemBase ID: 135350
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: C(CCCCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
• InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)tridecanoic acid
• IUPAC Traditional name: (2,2-^2H₂)tridecanoic acid
• Synonyms: Tridecanoic-2,2-d2 acid; 十三烷酸-2,2-d2

Database IDs

• MDL Number: MFCD00053328
• PubChem SID: 162229624
• PubChem CID: 71309231

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2670712
• LogD (pH = 7.4): 2.5079362
• Log P: 4.922877
• Molar Refractivity: 63.2806 cm^3
• Polarizability: 25.182673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42 °C(lit.)
• Boiling Point: 236 °C/100 mmHg
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CH3(CH2)10CD2CO2H

DETAILS

Sigma Aldrich - 591386

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.