(13C)methanedione

• ChemBase ID: 135883
• Molecular Formular: CO2
• Molecular Mass: 45.00215484
• Monoisotopic Mass: 44.99318408
• SMILES: [13C](=O)=O
• Canonical SMILES: O=[13C]=O
• InChI: InChI=1S/CO2/c2-1-3/i1+1
• InChIKey: CURLTUGMZLYLDI-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methanedione
• IUPAC Traditional name: (^1^3C)methanedione
• Synonyms: 13C Labeled carbon dioxide; 13CO2; Carbon-13C dioxide; 二氧化碳-13C

Database IDs

• CAS Number: 1111-72-4
• MDL Number: MFCD00064513
• Beilstein Number: 3087932
• PubChem SID: 24856881; 162230154; 24862443; 24872165
• PubChem CID: 10129882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2789571
• LogD (pH = 7.4): -0.2789571
• Log P: -0.2789571
• Molar Refractivity: 6.3844 cm^3
• Polarizability: 2.6601136 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C (subl.)(lit.)
• Vapor Density: 1.52 (vs air)
• Mass Shift: M+1

Safety Information

• UN Number: 1013
• German water hazard class: nwg
• Hazard Class: 2.2
• GHS Pictograms: GHS04
• GHS Signal Word: Warning
• GHS Hazard statements: H280
• GHS Precautionary statements: P410 + P403
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1013 2.2

Product Information

• Isotopic Purity: <3 atom % 18O; 10 atom % 13C; 30 atom % 13C; 35 atom % 13C; 50 atom % 13C; 99 atom % 13C; 99.93 atom % 16O
• Empirical Formula (Hill Notation): 13CO2

DETAILS

Sigma Aldrich - 600180

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 - 603392

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 - 603384

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 - 364592

Application
Important basic building block for 13C labeled compounds.
Packaging
1 L in steel cylinder
Lecture bottle with brass CGA 110/180 valve
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.
Recommended products
Stainless steel control valve Z146951 or Z187224 is recommended.

Sigma Aldrich - 486418

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.
Recommended products
The use of a brass regulator is recommended.

Sigma Aldrich - 600172

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 - 60868

Packaging
1L packaged in carbon steel lecture bottles with CGA 110F/170M brass diaphragm valve; 250mL packaged in Sure-Pac™ carbon steel cylinders with 1/4″ NPTM brass diaphragm valve
Legal Information
Sure/Pac is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 279366

Packaging
250 mL in SP flask