(1-13C)octanoic acid

• ChemBase ID: 134644
• Molecular Formular: C8H16O2
• Molecular Mass: 145.20409484
• Monoisotopic Mass: 145.11838459
• SMILES: CCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCCC[13C](=O)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i8+1
• InChIKey: WWZKQHOCKIZLMA-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)octanoic acid
• IUPAC Traditional name: (1-^1^3C)octanoic acid
• Synonyms: Octanoic acid-1-13C; Octanoic acid-1-13C Extra; Caprylic acid-1-13C; Octanoic acid-1-13C; 辛酸-1-13C; 辛酸-1-13C 特级; 羊脂酸-1-13C; 辛酸-1-13C

Database IDs

• CAS Number: 59669-16-8
• MDL Number: MFCD00037627
• PubChem SID: 162228920; 24857860
• PubChem CID: 10219504

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 40.2756 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 237 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.910 g/mL at 25 °C; 0.916 g/mL at 25 °C
• Refractive Index: n20/D 1.4284(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: (Spec high CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 145.20 by atom % calculation
• Linear Formula: CH3(CH2)613CO2H

DETAILS

Sigma Aldrich - 605840

Caution
Caution: for manufacturing, processing, or repacking
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.

Sigma Aldrich - 296457

Packaging
1 g in glass bottle
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.

Sigma Aldrich - 605832

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.