(3R)-3-methylcyclopentan-1-one

• ChemBase ID: 150114
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C[C@@H]1CCC(=O)C1
• Canonical SMILES: C[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3/t5-/m1/s1
• InChIKey: AOKRXIIIYJGNNU-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-methylcyclopentan-1-one
• IUPAC Traditional name: (3R)-3-methylcyclopentan-1-one
• Synonyms: (R)-(+)-3-Methylcyclopentanone; (R)-(+)-3-甲基环戊酮

Database IDs

• CAS Number: 6672-30-6
• EC Number: 229-711-6
• MDL Number: MFCD00064147
• PubChem SID: 162244276; 24896891
• PubChem CID: 637894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3306447
• LogD (pH = 7.4): 1.3306447
• Log P: 1.3306447
• Molar Refractivity: 28.195 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-144 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)
• Optical Rotation: [α]23/D +148°, c = 4.5 in methanol

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: CH3C5H7(=O)

DETAILS

Sigma Aldrich - M39709

Packaging
1, 5 g in glass bottle