6-methyloxan-2-one

• ChemBase ID: 147150
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC1CCCC(=O)O1
• Canonical SMILES: CC1CCCC(=O)O1
• InChI: InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
• InChIKey: RZTOWFMDBDPERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyloxan-2-one
• IUPAC Traditional name: hexanolactone
• Synonyms: δ-Caprolactone; δ-Hexalactone; delta-Hexalactone; 5-Hydroxyhexanoic acid lactone; delta-Hexanolactone; 丁位己内酯; δ-己内酯; δ-己醇内酯

Database IDs

• CAS Number: 823-22-3
• EC Number: 212-511-8
• MDL Number: MFCD00083574
• Beilstein Number: 80501
• PubChem SID: 24901507; 162241341
• PubChem CID: 13204
• FEMA ID: 3167
• Council of Europe Number: 641
• Flavis Number: 10.01

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.010695
• LogD (pH = 7.4): 1.010695
• Log P: 1.010695
• Molar Refractivity: 29.3279 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18°C
• Boiling Point: 110-112 °C/15 mmHg(lit.); 231°C
• Flash Point: 105°C(221°F); 107 °C; 224.6 °F
• Density: 1.037 g/mL at 25 °C(lit.); 1.040
• Refractive Index: 1.4510; n20/D 1.452(lit.)

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - W316709

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