ethyl (1,2,3-13C3)prop-2-ynoate

• ChemBase ID: 136159
• Molecular Formular: C5H6O2
• Molecular Mass: 101.07790451
• Monoisotopic Mass: 101.04684395
• SMILES: CCO[13C](=O)[13C]#[13CH]
• Canonical SMILES: CCO[13C](=O)[13C]#[13CH]
• InChI: InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3/i1+1,3+1,5+1
• InChIKey: FMVJYQGSRWVMQV-CGANOEODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1,2,3-^1^3C₃)prop-2-ynoate
• IUPAC Traditional name: ethyl (1,2,3-^1^3C₃)prop-2-ynoate
• Synonyms: Ethyl acetylenecarboxylate-13C3; Ethyl propiolate-13C3; 乙炔基羧酸乙酯-13C3; 丙炔酸乙酯-13C3

Database IDs

• CAS Number: 1173019-08-3
• MDL Number: MFCD12546012
• PubChem SID: 162230430
• PubChem CID: 71309631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.91800505
• LogD (pH = 7.4): 0.91800505
• Log P: 0.91800505
• Molar Refractivity: 25.3017 cm^3
• Polarizability: 9.635451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C
• Flash Point: 25 °C; 77 °F
• Density: 0.997 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 101.05 by atom % calculation
• Linear Formula: H13C≡13C13CO2C2H5

DETAILS

Sigma Aldrich - 700487

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.