Cyclooctanone

HCID 10403CAS 502-49-8
Substructure searchFind similar structures

Basic information

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 properties

XLogP
1.9
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
9

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 2 items

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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclooctanone: ACTIVE
Applications · 1 item

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
阜新孚隆宝医药科技有限公司15901742157 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

124 records
New reaction record

Linked notes

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