ethyl (5Z)-dodec-5-enoate

• ChemBase ID: 138378
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CCCCCC/C=C\CCCC(=O)OCC
• Canonical SMILES: CCCCCC/C=C\CCCC(=O)OCC
• InChI: InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h9-10H,3-8,11-13H2,1-2H3/b10-9-
• InChIKey: LYMJBMIYQMVCCY-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (5Z)-dodec-5-enoate
• IUPAC Traditional name: ethyl (5Z)-dodec-5-enoate
• Synonyms: Ethyl cis-5-dodecenoate; 顺式-5-十二碳烯酸乙酯

Database IDs

• CAS Number: 87028-10-2
• MDL Number: MFCD00239342
• PubChem SID: 162232634
• PubChem CID: 5708892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6190886
• LogD (pH = 7.4): 4.6190886
• Log P: 4.6190886
• Molar Refractivity: 69.3139 cm^3
• Polarizability: 27.045694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H26O2