cyclododecanone

• ChemBase ID: 79664
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: O=C1CCCCCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCC1
• InChI: InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
• InChIKey: SXVPOSFURRDKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododecanone
• IUPAC Traditional name: cyclododecanone
• Synonyms: Cyclododecanone; cyclododecanone; cyclododecan-1-one; 环十二酮

Database IDs

• CAS Number: 830-13-7
• EC Number: 212-595-6
• MDL Number: MFCD00003722
• Beilstein Number: 508621
• PubChem SID: 24857271; 162044427; 24893187
• PubChem CID: 13246

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1556063
• LogD (pH = 7.4): 4.1556063
• Log P: 4.1556063
• Molar Refractivity: 55.8534 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C; 59-61 °C(lit.); 59-62°C
• Boiling Point: 277°C; 85 °C/1 mmHg(lit.)
• Flash Point: 118 °C; 137°C(278°F); 244.4 °F
• Density: 0.906 g/mL at 25 °C(lit.); 0.970

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 51/53
• Safety Statements: 60-61; 61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Hazard statements: H411; H411-H401
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: C12H22(=O)
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - C97458

Packaging
100, 500 g in poly bottle

REFERENCES

• A modified ɑ-formylation procedure for cycloalkanones with ethyl formate is illustrated in the synthesis of 2-(hydroxymethylene)cyclododecanone as an intermediate in the benzoannelation of ketones: Org. Synth. Coll., 9, 180, Note 4 (1998).