7-butyloxepan-2-one

• ChemBase ID: 145206
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCC1CCCCC(=O)O1
• Canonical SMILES: CCCCC1CCCCC(=O)O1
• InChI: InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3
• InChIKey: YKVIWISPFDZYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butyloxepan-2-one
• IUPAC Traditional name: epsilon-decalactone
• Synonyms: 7-Butyl-2-oxepanone; ε-Decalactone; 6-癸内酯; ε-癸内酯

Database IDs

• CAS Number: 5579-78-2
• EC Number: 226-963-9
• MDL Number: MFCD00209538
• PubChem SID: 24901809; 162239416
• PubChem CID: 62583
• FEMA ID: 3613
• Flavis Number: 10.029

CALCULATED PROPERTIES

• Molar Refractivity: 47.6549 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8669233
• LogD (pH = 7.4): 2.8669233
• Log P: 2.8669233

PROPERTIES

Physical Property

• Boiling Point: 117 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• RTECS: RQ6670000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥99%
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - W361305

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