1-oxacyclotridecan-2-one

• ChemBase ID: 147032
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C1CCCCCC(=O)OCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCCO1
• InChI: InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2
• InChIKey: DQGSJTVMODPFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacyclotridecan-2-one
• IUPAC Traditional name: 1-oxacyclotridecan-2-one
• Synonyms: Oxacyclotridecan-2-one; 氧杂环十三烷-2-酮

Database IDs

• CAS Number: 947-05-7
• MDL Number: MFCD00075426
• PubChem SID: 162241224; 24861486
• PubChem CID: 70354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7061007
• LogD (pH = 7.4): 3.7061007
• Log P: 3.7061007
• Molar Refractivity: 57.1161 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-3 °C(lit.)
• Boiling Point: 150-151 °C/23 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H22O2

DETAILS

Sigma Aldrich - 348961

Packaging
1, 10 g in glass bottle