methyl hex-2-ynoate

• ChemBase ID: 106887
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: CCCC#CC(=O)OC
• Canonical SMILES: CCCC#CC(=O)OC
• InChI: InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-4H2,1-2H3
• InChIKey: DHZPZBFOJDXEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl hex-2-ynoate
• IUPAC Traditional name: methyl hex-2-ynoate
• Synonyms: METHYL-2-HEXYNOATE; Methyl 2-hexynoate; 2-Hexynoic acid methyl ester; 2-己炔甲酯

Database IDs

• CAS Number: 18937-79-6
• EC Number: 242-690-8
• MDL Number: MFCD00041642
• Beilstein Number: 1750018
• PubChem SID: 24883917; 162089136; 24883632
• PubChem CID: 87860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2867646
• LogD (pH = 7.4): 2.2867646
• Log P: 2.2867646
• Molar Refractivity: 35.2559 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: 64-66 °C/10 mmHg(lit.); 64-66°C/10mm
• Flash Point: 149 - 149 °F; 65 - 65 °C; 67°C(152°F)
• Density: 0.943 g/mL at 25 °C(lit.); 0.944
• Refractive Index: 1.4420; n20/D 1.441(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 98+%
• Grade: puriss.
• Linear Formula: CH3CH2CH2C≡CCO2CH3

DETAILS

MP Biomedicals - 05201777

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 649090

Caution
Keep cold!
Packaging
5 g in glass bottle

Sigma Aldrich - 652989

Caution
Keep cold!
Packaging
5, 25 g in glass bottle

REFERENCES

• Undergoes Michael addition and cyclization with methyl acetoacetate to give the 2-oxopyran-5-carboxylic ester: Synth. Commun., 28, 1531 (1998):