2-hydroxyethyl (1-13C)prop-2-enoate

• ChemBase ID: 135665
• Molecular Formular: C5H8O3
• Molecular Mass: 117.10787484
• Monoisotopic Mass: 117.05069895
• SMILES: C=C[13C](=O)OCCO
• Canonical SMILES: OCCO[13C](=O)C=C
• InChI: InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2/i5+1
• InChIKey: OMIGHNLMNHATMP-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl (1-^1^3C)prop-2-enoate
• IUPAC Traditional name: 2-hydroxyethyl (1-^1^3C)prop-2-enoate
• Synonyms: Hydroxyethyl acrylate-1-13C, 2,3,3-d3; 丙烯酸羟乙酯-1-13C, 2,3,3-d3

Database IDs

• CAS Number: 1216933-17-3
• MDL Number: MFCD09842705
• PubChem SID: 162229938
• PubChem CID: 71309359

CALCULATED PROPERTIES

• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.095938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22207268
• LogD (pH = 7.4): 0.22207266
• Log P: 0.22207268
• Molar Refractivity: 28.3528 cm^3
• Polarizability: 11.139329 Å^3

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 24-34-43-50
• Safety Statements: 26-36/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H317-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Empirical Formula (Hill Notation): 13CC4D3H5O3

DETAILS

Sigma Aldrich - 676071

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.