6-nonyloxan-2-one

• ChemBase ID: 139933
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CCCCCCCCCC1CCCC(=O)O1
• Canonical SMILES: CCCCCCCCCC1CCCC(=O)O1
• InChI: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3
• InChIKey: SKQYTJLYRIFFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nonyloxan-2-one
• IUPAC Traditional name: 6-nonyloxan-2-one
• Synonyms: δ-Tetradecane lactone; Tetrahydro-6-nonyl-2H-pyran-2-one; δ-Tetradecalactone; γ-Nonyl-γ-valerolactone; 6-Nonyl-3,4,5,6-tetrahydro-2H-2-pyranone; 5-Tetradecanolide; 5-Hydroxytetradecanoic acid lactone; delta-Tetradecalactone; delta-Tetradecanolactone; 丁位十四内酯; γ-壬基-γ-戊内酯; 6-壬基-3,4,5,6-四氢-2H-2-吡喃酮; δ-十四内酯

Database IDs

• CAS Number: 92446-06-5; 2721-22-4
• EC Number: 220-334-2
• MDL Number: MFCD00059809
• Beilstein Number: 1619271
• PubChem SID: 24888722; 24901800; 162234179
• PubChem CID: 520296
• FEMA ID: 3590
• Council of Europe Number: 2196
• Flavis Number: 10.016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.645198
• LogD (pH = 7.4): 4.645198
• Log P: 4.645198
• Molar Refractivity: 66.0589 cm^3
• Polarizability: 26.551313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135°C
• Boiling Point: 130-135 °C/5 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F; 110 °C; 230 °F
• Density: 0.935; 0.935 g/mL at 25 °C(lit.); 0.936 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)
• Organoleptic: creamy; waxy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥98%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C14H26O2

DETAILS

Sigma Aldrich - W359009

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