5-butyl-4-methyloxolan-2-one

• ChemBase ID: 145545
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCC1C(CC(=O)O1)C
• Canonical SMILES: CC1CC(=O)OC1CCCC
• InChI: InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3
• InChIKey: WNVCMFHPRIBNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-methyloxolan-2-one
• IUPAC Traditional name: 5-butyl-4-methyloxolan-2-one
• Synonyms: (±)-5-Butyl-4-methyldihydro-2(3H)-furanone; Whiskey lactone; (±)-5-丁基-4-甲基二氢-2(3H)-呋喃酮; 威士忌内酯

Database IDs

• CAS Number: 39212-23-2
• EC Number: 254-357-4
• MDL Number: MFCD00209540
• PubChem SID: 162239750; 24901888
• PubChem CID: 62900
• FEMA ID: 3803
• Council of Europe Number: 10535
• Flavis Number: 10.053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.342759
• LogD (pH = 7.4): 2.342759
• Log P: 2.342759
• Molar Refractivity: 42.9245 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4454(lit.)
• Organoleptic: coconut; green

Safety Information

• 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: ≥98%
• Description: mixture of cis and trans
• Empirical Formula (Hill Notation): C9H16O2

DETAILS

Sigma Aldrich - W380318

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