methyl 5-methylhex-2-enoate

• ChemBase ID: 91212
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O(C(=O)/C=C/CC(C)C)C
• Canonical SMILES: COC(=O)/C=C/CC(C)C
• InChI: InChI=1S/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h4,6-7H,5H2,1-3H3
• InChIKey: KNSMNULJDOTFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylhex-2-enoate; methyl (2E)-5-methylhex-2-enoate
• IUPAC Traditional name: methyl 5-methylhex-2-enoate; methyl (2E)-5-methylhex-2-enoate
• Synonyms: Methyl 5-methyl-2-hexenoate 97%; 5-Methyl-2-hexenoic acid methyl ester; Methyl 5-methyl-2-hexenoate; 5-甲基-2-己烯甲酯

Database IDs

• CAS Number: 75513-56-3
• MDL Number: MFCD00137613
• Beilstein Number: 5240071
• PubChem SID: 162077916
• PubChem CID: 5702852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.474966
• LogD (pH = 7.4): 2.474966
• Log P: 2.474966
• Molar Refractivity: 41.4846 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-100°C/26mm
• Flash Point: 57°C(134°F)
• Refractive Index: 1.4350

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%