1-oxacycloheptadec-7-en-2-one

• ChemBase ID: 150414
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: C1CCCC/C=C/CCCCC(=O)OCCCC1
• Canonical SMILES: O=C1CCCC/C=C/CCCCCCCCCO1
• InChI: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2
• InChIKey: HMWPDRYGIBLSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacycloheptadec-7-en-2-one
• IUPAC Traditional name: 1-oxacycloheptadec-7-en-2-one
• Synonyms: ω-6-Hexadecenlactone; 黄葵内酯

Database IDs

• CAS Number: 7779-50-2
• EC Number: 231-929-1
• PubChem SID: 162244575; 24901141
• PubChem CID: 5869600
• FEMA ID: 2555
• Council of Europe Number: 180
• Flavis Number: 10.003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1224537
• LogD (pH = 7.4): 5.1224537
• Log P: 5.1224537
• Molar Refractivity: 76.6367 cm^3
• Polarizability: 30.00055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 185-190 °C/16 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.956 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)
• Organoleptic: musty; animal

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Grade: NI
• Empirical Formula (Hill Notation): C16H28O2

DETAILS

Sigma Aldrich - W255505

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle