ethyl non-2-ynoate

• ChemBase ID: 150004
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CCCCCCC#CC(=O)OCC
• Canonical SMILES: CCCCCCC#CC(=O)OCC
• InChI: InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
• InChIKey: BFZNMUGAZYAMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl non-2-ynoate
• IUPAC Traditional name: ethyl non-2-ynoate
• Synonyms: 2-Nonynoic acid ethyl ester; Ethyl 2-nonynoate; 2-壬炔酸乙酯

Database IDs

• CAS Number: 10031-92-2
• EC Number: 233-098-0
• MDL Number: MFCD00036553
• Beilstein Number: 1765230
• PubChem SID: 162244166; 24901094
• PubChem CID: 61451
• FEMA ID: 2448
• Council of Europe Number: 480
• Flavis Number: 9.157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9772785
• LogD (pH = 7.4): 3.9772785
• Log P: 3.9772785
• Molar Refractivity: 53.8075 cm^3
• Polarizability: 20.655207 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122 °C/13 mmHg(lit.); 121-122°C/13mm
• Flash Point: 104°C(219°F); 113 °C; 235.4 °F
• Density: 0.904 g/mL at 25 °C(lit.); 0.910
• Refractive Index: 1.4497; n20/D 1.448(lit.)
• Organoleptic: green; violet

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)5C≡CCO2C2H5