(1-13C)acetic acid

• ChemBase ID: 149679
• Molecular Formular: C2H4O2
• Molecular Mass: 61.04461484
• Monoisotopic Mass: 61.02448421
• SMILES: C[13C](=O)O
• Canonical SMILES: C[13C](=O)O
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2+1
• InChIKey: QTBSBXVTEAMEQO-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)acetic acid
• IUPAC Traditional name: (^1^3C)acetic acid
• Synonyms: Acetic acid-1-13C,d4; Acetic acid-1-13C; 乙酸-1-13C,d4; 乙酸-1-13C

Database IDs

• CAS Number: 63459-47-2; 1563-79-7
• MDL Number: MFCD00037366; MFCD00074859
• Beilstein Number: 1699486
• PubChem SID: 162243842; 24856874; 24857952
• PubChem CID: 10153982

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16.2 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Auto Ignition Point: 800 °F
• Density: 1.066 g/mL at 25 °C; 1.136 g/mL at 25 °C
• Refractive Index: n20/D 1.3715(lit.); n20/D 1.372(lit.)
• Vapor Pressure: 11.4 mmHg ( 20 °C)
• Vapor Density: 2.07 (vs air)
• Mass Shift: M+1; M+5

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2789
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-35
• Safety Statements: 23-26-45; 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• Explode Limits: 16 %
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2789 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 61.04 by atom % calculation; mol wt 65.02 by atom % calculation
• Linear Formula: CD313CO2D; CH313CO2H

DETAILS

Sigma Aldrich - 298034

Packaging
1 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.

Sigma Aldrich - 279285

Packaging
1 g in ampule
250 mg 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.