1-oxacycloheptadecan-2-one

• ChemBase ID: 131346
• Molecular Formular: C16H30O2
• Molecular Mass: 254.4082
• Monoisotopic Mass: 254.2245802
• SMILES: C1CCCCCCCC(=O)OCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCCCCCCO1
• InChI: InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2
• InChIKey: LOKPJYNMYCVCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacycloheptadecan-2-one
• IUPAC Traditional name: oxacycloheptadecan-2-one
• Synonyms: 16-Hexadecanolide; omega-Hexadecalactone; 16-Hydroxyhexadecanoic acid lactone; 16-十六内酯

Database IDs

• CAS Number: 109-29-5
• EC Number: 203-662-0
• MDL Number: MFCD00039668
• Beilstein Number: 148631
• PubChem SID: 24878494; 24895416; 162225624
• PubChem CID: 7984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4843755
• LogD (pH = 7.4): 5.4843755
• Log P: 5.4843755
• Molar Refractivity: 75.5201 cm^3
• Polarizability: 30.238865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 33-34°C; 34-38 °C(lit.)
• Flash Point: >100°C(212°F)
• Refractive Index: n20/D 1.4680-1.4730

Safety Information

• RTECS: RN9730000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38; 38
• Safety Statements: 26-37; 37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H30O2

DETAILS

Sigma Aldrich - 540757

Packaging
10, 50 g in glass bottle