ethyl pent-2-ynoate

• ChemBase ID: 106872
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCOC(=O)C#CCC
• Canonical SMILES: CCC#CC(=O)OCC
• InChI: InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3
• InChIKey: XDPRPKSTFBPPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pent-2-ynoate
• IUPAC Traditional name: ethyl pent-2-ynoate
• Synonyms: ETHYL-2-PENTYNOATE; Ethyl 2-pentynoate; 2-Pentynoic acid ethyl ester; 2-戊炔酸乙酯

Database IDs

• CAS Number: 55314-57-3
• EC Number: 259-588-4
• MDL Number: MFCD00015221
• Beilstein Number: 1750016
• PubChem SID: 24882479; 162087335
• PubChem CID: 99169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.199004
• LogD (pH = 7.4): 2.199004
• Log P: 2.199004
• Molar Refractivity: 35.4035 cm^3
• Polarizability: 13.2989 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-179 °C(lit.); 178-179°C
• Flash Point: 100.4 °F; 38 °C; 64°C(147°F)
• Density: 0.957; 0.957 g/mL at 25 °C(lit.)
• Refractive Index: 1.4398; n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-43
• Safety Statements: 16-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318-H334; H227
• GHS Precautionary statements: P261; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H10O2

DETAILS

MP Biomedicals - 05201708

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 632112

Packaging
5, 25 g in glass bottle