3-Chloro-5,5-dimethyl-2-cyclohexen-1-one

HCID 140243

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Basic information

CAS: 17530-69-7
Standard SMILES: CC1(C)CC(=O)C=C(Cl)C1
InChIKey: PJYTYJGMJDIKEJ-UHFFFAOYSA-N
Molecular formula: C8H11ClO
Average molar mass: 158.62 g/mol
Monoisotopic mass: 158.04984265

Names & identifiers

Preferred name: 3-Chloro-5,5-dimethyl-2-cyclohexen-1-one
IUPAC: 3-chloro-5,5-dimethylcyclohex-2-en-1-one
English name: 3-CHLORO-5,5-DIMETHYL-2-CYCLOHEXEN-1-ONE
Molecular formula: C8H11ClO
Molecular weight: 158.63

Names & synonyms

17530-69-73-Chloro-5,5-dimethyl-2-cyclohexen-1-one3-Chloro-5,5-dimethylcyclohex-2-enone2-Cyclohexen-1-one, 3-chloro-5,5-dimethyl-UNII-E73W928G5OE73W928G5O3-Chloro-5,5-dimethyl-2-cyclohexenone5,5-Dimethyl-3-chlorocyclohex-2-enoneDTXSID201699665,5-Dimethyl-3-chloro-2-cyclohexen-1-one3-CHLORO-5,5-DIMETHYLCYCLOHEX-2-ENE-1-ONERefChem:93453

Show more names

NISTC17530697LABOTEST-BB LT011476003-chloro-5,5-dimethyl-1-cyclohex-2-enone3-Chloro-5,5-dimethy1-2-cyclohexen-1-one

DTXCID0092457PJYTYJGMJDIKEJ-UHFFFAOYSA-N3-chloro-5,5-dimethylcyclohex-2-en-1-oneMFCD00051620SCHEMBL1515964SBB058429XH0967AKOS002675787

Database identifiers

CAS: 17530-69-7
PubChem CID: 140243
DTXSID: DTXSID20169966
UNII: E73W928G5O
EC Number: 681-598-6
Nikkaji: J578.830G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 191

Physicochemical properties

Boiling point: 44 · 44-46°C 0,1mm
Density: 1 · 1,084 g/cm3
Flash point: 44 · 44-46°C/0.1mm
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
BRN: 1099253 · 1099253
CAS DataBase Reference: 17530 · 17530-69-7(CAS DataBase Reference)
FDA UNII: 73 W928G5O · E73W928G5O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
HS Code: 2914290090 · 2914290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.