ethyl 6-methylhept-6-enoate

• ChemBase ID: 73700
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O(C(=O)CCCCC(=C)C)CC
• Canonical SMILES: CCOC(=O)CCCCC(=C)C
• InChI: InChI=1S/C10H18O2/c1-4-12-10(11)8-6-5-7-9(2)3/h2,4-8H2,1,3H3
• InChIKey: DVJMDIXBABOVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methylhept-6-enoate
• IUPAC Traditional name: ethyl 6-methylhept-6-enoate
• Synonyms: Ethyl 6-methylhept-6-enoate 97%

Database IDs

• MDL Number: MFCD00671856
• PubChem SID: 162038619
• PubChem CID: 15531704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.69754
• LogD (pH = 7.4): 2.69754
• Log P: 2.69754
• Molar Refractivity: 49.5184 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable