1-oxacyclohexadecan-2-one

• ChemBase ID: 131313
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: C1CCCCCCCOC(=O)CCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCCCCCO1
• InChI: InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
• InChIKey: FKUPPRZPSYCDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacyclohexadecan-2-one
• IUPAC Traditional name: exaltolide
• Synonyms: Pentadecanolide; Cyclopentadecanolide; 1-Oxa-2-cyclohexadecanone; 15-Hydroxypentadecanoic acid lactone; 15-Pentadecanolide; Pentadecanolide; Pentalide; ω-Pentadecalactone; Oxacyclohexadecan-2-one; 15-十五酸内酯; 十五碳内酯; 氧杂环十六烷-2-酮; 环十五内酯; 环十五内酯; ω-十五内酯

Database IDs

• CAS Number: 106-02-5
• EC Number: 203-354-6
• MDL Number: MFCD00039667
• Beilstein Number: 143710
• Merck Index: 143910
• PubChem SID: 24901340; 24887010; 162225591; 24866093
• PubChem CID: 235414
• FEMA ID: 2840
• Council of Europe Number: 181
• Flavis Number: 10.004

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.039807
• LogD (pH = 7.4): 5.039807
• Log P: 5.039807
• Molar Refractivity: 70.9191 cm^3
• Polarizability: 28.394894 Å^3

PROPERTIES

Physical Property

• Melting Point: 33-37°C; 34-36 °C; 34-38 °C(lit.)
• Boiling Point: 137 °C/2 mmHg(lit.); 137°C/2mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.918; 0.918 g/mL at 25 °C(lit.)
• Refractive Index: 1.4700
• Organoleptic: berry

Safety Information

• RTECS: RN9775000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); 95+%; 98%
• Grade: FG; Halal; Kosher; NI; puriss.
• Empirical Formula (Hill Notation): C15H28O2
• Classification: Rare Genuine Natural Compounds

DETAILS

Sigma Aldrich - W284009

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 419133

Packaging
25, 100 g in glass bottle