1,4-dioxacycloheptadecane-5,17-dione

• ChemBase ID: 148431
• Molecular Formular: C15H26O4
• Molecular Mass: 270.36454
• Monoisotopic Mass: 270.18310931
• SMILES: C1CCCCCC(=O)OCCOC(=O)CCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCCC(=O)OCCO1
• InChI: InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
• InChIKey: XRHCAGNSDHCHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxacycloheptadecane-5,17-dione
• IUPAC Traditional name: 1,4-dioxacycloheptadecane-5,17-dione
• Synonyms: 1,4-Dioxacycloheptadecane-5,17-dione; Ethylene brassylate; 十三烷二酸乙撑酯

Database IDs

• CAS Number: 105-95-3
• EC Number: 203-347-8
• MDL Number: MFCD00046977
• PubChem SID: 24901772; 162242607
• PubChem CID: 61014
• FEMA ID: 3543
• Council of Europe Number: 10571
• Flavis Number: 9.533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7228982
• LogD (pH = 7.4): 3.7228982
• Log P: 3.7228982
• Molar Refractivity: 72.5152 cm^3
• Polarizability: 29.172577 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-142 °C/1 mmHg(lit.)
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)
• Organoleptic: musty; sweet

Safety Information

• RTECS: YQ1927500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95%
• Grade: Kosher
• Empirical Formula (Hill Notation): C15H26O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - W354309

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum