methyl non-2-ynoate

• ChemBase ID: 85669
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O=C(C#CCCCCCC)OC
• Canonical SMILES: CCCCCCC#CC(=O)OC
• InChI: InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
• InChIKey: NTLJTUMJJWVCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl non-2-ynoate
• IUPAC Traditional name: methyl 2-nonynoate
• Synonyms: Methyl 2-nonynoate; 2-Nonynoic acid methyl ester; methyl non-2-ynoate; 2-壬炔酸甲酯; 2-癸酸甲酯

Database IDs

• CAS Number: 111-80-8
• EC Number: 203-909-2
• MDL Number: MFCD00009547
• Beilstein Number: 1759870
• PubChem SID: 24901292; 162072785
• PubChem CID: 8137
• FEMA ID: 2726
• Council of Europe Number: 479
• Flavis Number: 9.156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6204705
• LogD (pH = 7.4): 3.6204705
• Log P: 3.6204705
• Molar Refractivity: 49.0589 cm^3
• Polarizability: 18.814053 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121 °C/20 mmHg(lit.); 121°C/20mm
• Flash Point: 101 °C; 104°C(219°F); 213.8 °F
• Density: 0.915; 0.915 g/mL at 25 °C(lit.)
• Refractive Index: 1.4485; n20/D 1.448(lit.)
• Organoleptic: peach; violet

Safety Information

• RTECS: RB3450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H317-H303
• GHS Precautionary statements: P280G-P262
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Grade: Halal; Kosher
• Linear Formula: CH3(CH2)5C≡CCO2CH3

DETAILS

Sigma Aldrich - W272604

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum