6-hexyloxan-2-one

• ChemBase ID: 139916
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCCCC1CCCC(=O)O1
• Canonical SMILES: CCCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
• InChIKey: YZRXRLLRSPQHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyloxan-2-one
• IUPAC Traditional name: 6-hexyloxan-2-one
• Synonyms: Undecanoic δ-lactone; δ-Undecalactone; Undecanoic δ-lactone; 丁位十一内酯; 丁位十一内酯

Database IDs

• CAS Number: 710-04-3
• EC Number: 211-915-1
• MDL Number: MFCD00006650
• PubChem SID: 162234163; 24857524; 24901617
• PubChem CID: 61204
• FEMA ID: 3294
• Council of Europe Number: 688
• Flavis Number: 10.011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.311492
• LogD (pH = 7.4): 3.311492
• Log P: 3.311492
• Molar Refractivity: 52.2559 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-155 °C/10.5 mmHg; 152-155 °C/10.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.969 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459; n20/D 1.459(lit.)
• Organoleptic: butter; coconut; waxy

Safety Information

• RTECS: UQ1320000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)
• Allergens: no known allergens

Product Information

• Purity: >97%; 98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C11H20O2

DETAILS

Sigma Aldrich - 291277

Packaging
25 g in glass bottle

Sigma Aldrich - W329401

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Blackberry, heated butter, milk, coconut and cream
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum