methyl undecanoate

• ChemBase ID: 134102
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
• InChIKey: XPQPWPZFBULGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl undecanoate
• IUPAC Traditional name: undecanoic acid, methyl ester
• Synonyms: Methyl undecanoate; Undecanoic acid methyl ester; 十一酸甲酯; 十一烷酸甲酯; 十一酸甲酯

Database IDs

• CAS Number: 1731-86-8
• EC Number: 217-053-2
• MDL Number: MFCD00008957
• Beilstein Number: 1762129
• PubChem SID: 24900615; 162228379; 24889766
• PubChem CID: 15607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1796336
• LogD (pH = 7.4): 4.1796336
• Log P: 4.1796336
• Molar Refractivity: 58.8477 cm^3
• Polarizability: 23.596272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C
• Boiling Point: 246-248°C
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 0.871; 0.872 g/mL at 25 °C(lit.)
• Refractive Index: 1.4290; n20/D 1.429; n20/D 1.429(lit.)

Safety Information

• RTECS: YQ2573000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (GC); ≥98.0% (GC); ≥99.0% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)9CO2CH3

DETAILS

Sigma Aldrich - U0250

包装
5, 10, 25 g in glass bottle