methyl (11Z)-icos-11-enoate

• ChemBase ID: 132971
• Molecular Formular: C21H40O2
• Molecular Mass: 324.5411
• Monoisotopic Mass: 324.30283052
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10-
• InChIKey: RBKMRGOHCLRTLZ-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11Z)-icos-11-enoate
• IUPAC Traditional name: methyl (11Z)-icos-11-enoate
• Synonyms: cis-11-Eicosenoic acid methyl ester; Methyl cis-11-eicosenoate; 顺-11-二十碳烯酸甲酯; 顺-11-二十烯酸甲酯

Database IDs

• CAS Number: 2390-09-2
• EC Number: 219-226-8
• MDL Number: MFCD00010458
• Beilstein Number: 1727804
• PubChem SID: 162227248; 24894637; 24850412
• PubChem CID: 5463047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.81883
• LogD (pH = 7.4): 7.81883
• Log P: 7.81883
• Molar Refractivity: 101.3733 cm^3
• Polarizability: 39.96352 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; ≥98.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7HC=CH(CH2)9CO2CH3

DETAILS

Sigma Aldrich - E6885

包装
1 g in ampule
25, 100 mg in ampule
Sealed ampule.