methyl 4-chloro-2,2-dimethylpent-4-enoate

• ChemBase ID: 7843
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: O=C(OC)C(CC(=C)Cl)(C)C
• Canonical SMILES: COC(=O)C(CC(=C)Cl)(C)C
• InChI: InChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3
• InChIKey: NMIYZQVNXZOOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2,2-dimethylpent-4-enoate
• IUPAC Traditional name: methyl 4-chloro-2,2-dimethylpent-4-enoate
• Synonyms: Methyl 4-chloro-2,2-dimethyl-4-pentenoate; Methyl 4-chloro-2,2-dimethyl-4-pentenoate; 4-氯-2,2-二甲基-4-戊烯酸甲酯

Database IDs

• CAS Number: 86799-85-1
• MDL Number: MFCD00075437
• PubChem SID: 160971150
• PubChem CID: 522869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3880897
• LogD (pH = 7.4): 2.3880897
• Log P: 2.3880897
• Molar Refractivity: 45.2315 cm^3
• Polarizability: 17.843925 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98°C/32mm
• Density: 1.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C8H13ClO2