bis(13C)methyl sulfate

• ChemBase ID: 134589
• Molecular Formular: C2H6O4S
• Molecular Mass: 128.11694968
• Monoisotopic Mass: 128.00538935
• SMILES: [13CH3]OS(=O)(=O)O[13CH3]
• Canonical SMILES: [13CH3]OS(=O)(=O)O[13CH3]
• InChI: InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3/i1+1,2+1
• InChIKey: VAYGXNSJCAHWJZ-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^1^3C)methyl sulfate
• IUPAC Traditional name: bis(^1^3C)methyl sulfate
• Synonyms: Dimethyl sulfate-13C2,d6; Methyl-13C2 sulfate; Dimethyl sulfate-13C2; 硫酸二甲酯-13C2,d6; 甲基硫酸酯-13C2; 硫酸二甲酯-13C2

Database IDs

• CAS Number: 286013-18-1; 1216599-58-4
• MDL Number: MFCD00083945; MFCD08702804
• PubChem SID: 162228865; 24872085
• PubChem CID: 16213289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08563058
• LogD (pH = 7.4): -0.08563058
• Log P: -0.08563058
• Molar Refractivity: 22.7354 cm^3
• Polarizability: 10.217228 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32 °C(lit.)
• Boiling Point: 188 °C(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 1.355 g/mL at 25 °C; 1.417 g/mL at 25 °C
• Refractive Index: n20/D 1.3865(lit.)
• Mass Shift: M+2; M+8

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1595
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 45-25-26-34-43-68
• Safety Statements: 53-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317-H330-H341-H350
• GHS Precautionary statements: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1595 6.1/PG 1

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 128.10 by atom % calculation; mol wt 134.01 by atom % calculation
• Linear Formula: (13CD3O)2SO2; (13CH3O)2SO2

DETAILS

Sigma Aldrich - 590096

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 - 485500

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.