methyl oct-2-ynoate

• ChemBase ID: 146764
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: CCCCCC#CC(=O)OC
• Canonical SMILES: CCCCCC#CC(=O)OC
• InChI: InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
• InChIKey: FRLZQXRXIKQFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl oct-2-ynoate
• IUPAC Traditional name: methyl heptine carbonate
• Synonyms: Methyl heptine carbonate; NSC 72098; Methyl 2-octynoate; Methyl oct-2-ynoate; 2-Octynoic acid methyl ester; 2-辛炔酸甲酯; 2-辛酸甲酯

Database IDs

• CAS Number: 111-12-6
• EC Number: 203-836-6
• MDL Number: MFCD00009530
• Beilstein Number: 1756887
• PubChem SID: 24901294; 24886762; 24856766; 162240956
• PubChem CID: 8092
• FEMA ID: 2729
• Council of Europe Number: 481
• Flavis Number: 9.158

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.175902
• LogD (pH = 7.4): 3.175902
• Log P: 3.175902
• Molar Refractivity: 44.4579 cm^3
• Polarizability: 16.974018 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-218°C; 217-220 °C(lit.)
• Flash Point: 192.2 °F; 88°C(192°F); 89 °C
• Density: 0.92 g/mL at 25 °C(lit.); 0.920
• Refractive Index: 1.4460; n20/D 1.446(lit.); n20/D 1.447
• Organoleptic: vegetable; green; violet

Safety Information

• RTECS: RI2735000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H227; H302-H315
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥99%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; purum
• Contains: 0.1% alpha-tocopherol
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)4C≡CCO2CH3

DETAILS

Sigma Aldrich - 277509

Packaging
25 mL in glass bottle

Sigma Aldrich - 44013

General description
Certan Vial