6-butyloxan-2-one

• ChemBase ID: 150415
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCC1CCCC(=O)O1
• Canonical SMILES: CCCCC1CCCC(=O)O1
• InChI: InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
• InChIKey: PXRBWNLUQYZAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyloxan-2-one
• IUPAC Traditional name: 6-butyloxan-2-one
• Synonyms: 5-Hydroxynonanoic acid, lactone; δ-Nonalactone; 5-Hydroxynonanoic acid lactone; delta-Nonalactone; delta-Nonanolactone; 5-羟基壬酸内酯; δ-壬内酯; δ-壬醇内酯

Database IDs

• CAS Number: 3301-94-8
• EC Number: 221-974-5
• MDL Number: MFCD00036500
• Beilstein Number: 114460
• PubChem SID: 24901663; 162244576
• PubChem CID: 18698
• FEMA ID: 3356
• Council of Europe Number: 2194
• Flavis Number: 10.014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4223547
• LogD (pH = 7.4): 2.4223547
• Log P: 2.4223547
• Molar Refractivity: 43.0539 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

• Melting Point: -26°C
• Boiling Point: 115-116 °C/2 mmHg(lit.); 250°C
• Flash Point: 111.2 °F; 135°C(275°F); 44 °C
• Density: 0.893 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.4570; n20/D 1.455(lit.)
• Organoleptic: apricot; butter; nutty; sweet; meaty; wine-like

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H16O2

DETAILS

Sigma Aldrich - W335606

Other Notes
Natural occurrence: Butter, milk, chicen fat, grilled beef, pork fat, and white wine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum