methyl (2E)-3,7-dimethylocta-2,6-dienoate

• ChemBase ID: 295539
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CC(=CCC/C(=C/C(=O)OC)/C)C
• Canonical SMILES: COC(=O)/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
• InChIKey: ACOBBFVLNKYODD-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3,7-dimethylocta-2,6-dienoate
• IUPAC Traditional name: methyl (2E)-3,7-dimethylocta-2,6-dienoate
• Synonyms: Geranic acid methyl ester; Methyl 3,7-dimethyl-2,6-octadienoate; Methyl geranate, mixture of isomers; 香叶酸甲酯,异构体混合物

Database IDs

• CAS Number: 1189-09-9
• EC Number: 214-712-6
• MDL Number: MFCD00036571
• PubChem SID: 180681070
• PubChem CID: 5365910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2018852
• LogD (pH = 7.4): 3.2018852
• Log P: 3.2018852
• Molar Refractivity: 55.8186 cm^3
• Polarizability: 21.274233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/4mm
• Flash Point: 99°C(210°F)
• Density: 0.925
• Refractive Index: 1.4690

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 94%