Cyclooctanone
Completing data — refresh the page later to see the latest
Basic information
- CAS
502-49-8- Standard SMILES
O=C1CCCCCCC1- InChIKey
IIRFCWANHMSDCG-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Overview
cyclooctanone has been reported in Zanthoxylum schinifolium and Ceratophyllum demersum with data available.
Names & identifiers
- Preferred name
- Cyclooctanone
- IUPAC
- cyclooctanone
- English name
- Cyclooctanone
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
CYCLOOCTANONE502-49-8Z4GO9P8SUZDTXSID3060114NSC-9475RefChem:129809DTXCID2040789207-940-2cyclooctan-1-oneNSC 9475Cyclooctanone, 98%UNII-Z4GO9P8SUZ
Show more names
OxocyclooctaneAzelaoneooctanoneCyclooctanone,98%Cyclooctanone 98%Cyclooctanone,97%Cyclooctanone >
MFCD00001754CHEMBL18737BBL011399BDBM50028793AKOS000119617Cyclooctanone, Vetec(TM) reagent grade, 98%Q20054504CyclooCLanone
Database identifiers
- CAS
502-49-8- PubChem CID
- 10403
- DTXSID
DTXSID3060114- ChEMBL
CHEMBL18737- UNII
- Z4GO9P8SUZ
- EC Number
- 207-940-2
- Nikkaji
- J6.200F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 86.7
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 32 · 32-41 °C (lit.)
- Boiling point
- 195 · 195-197 °C (lit.)
- Density
- 0.958 g/mL · 0.958 g/mL at 25 °C (lit.)
- refractive index
- 1.4694 · 1.4694
- Flash point
- 163 °F · 163 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 15 g/l · 15g/l
- form
- Crystalline Low Melting Solid
- color
- Colorless to white
- PH
- 7 · 7 (15g/l, H2O, 20℃)
- Water Solubility
- 20 °C · Soluble in water at 20°C 15g/L. Soluble in acetone, alcohol, chloroform, methanol and benzene.
- BRN
- 1280738 · 1280738
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (68.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 02-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/29500
Cyclooctanone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (68.2%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GX9800000
- ridadr
- 1759
- hs_code
- 29142990
- risk_code
- 34-52/53-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- safety_code
- 45-36/37/39-26-61
- hazard_class
- 8
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclooctanone: ACTIVE
Applications
UsesCyclooctanone is a aliphatic cycle that exhibited inhibitory activity towards aldosterone synthase, a promising therapeutic target for the treatment of cardiovascular diseases related to abnormally high aldosterone level. It is also used in the synthesis of 14-membered lactones.
Upstream & downstream products
Upstream raw materials
Related reactions
124 records
Compound notes
Loading…