3,5,5-trimethylcyclohex-3-en-1-one

Names

[ CAS No. ]:
471-01-2

[ Name ]:
3,5,5-trimethylcyclohex-3-en-1-one

[Synonym ]:
3,3,5-trimethyl-cyclohex-4-en-1-one
3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE
3,5,5-trimethylcyclohexa-3-en-1-one
3-Cyclohexen-1-one,3,5,5-trimethyl
3,5,5-trimethylcyclohexa-3-en-one
trimethyl-3,5,5 cyclohexene-3 one-1
3,5,5-Trimethyl-3-cyclohexen-1-one
EINECS 207-434-1

Chemical & Physical Properties

[ Density]:
0.905g/cm3

[ Boiling Point ]:
189.2ºC at 760mmHg

[ Molecular Formula ]:
C9H14O

[ Molecular Weight ]:
138.20700

[ Flash Point ]:
64.2ºC

[ Exact Mass ]:
138.10400

[ PSA ]:
17.07000

[ LogP ]:
2.32180

[ Vapour Pressure ]:
0.578mmHg at 25°C

[ Index of Refraction ]:
1.455

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GW7800000
CHEMICAL NAME :
3-Cyclohexen-1-one, 3,5,5-trimethyl-
CAS REGISTRY NUMBER :
471-01-2
LAST UPDATED :
199703
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C9-H14-O
MOLECULAR WEIGHT :
138.23

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2950 mg/kg
TOXIC EFFECTS :
Brain and Coverings - recordings from specific areas of CNS Gastrointestinal - other changes Liver - other changes
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Isophorone
  • METHYLMAGNESIUM BROMIDE
  • Acetone
  • Mesityl oxide
  • Ethyl acetoacetate
  • Diethyl ether
  • Ferric chloride

DownStream

  • Isophorone
  • 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
  • 4-hydroxyisophorone
  • 4,4,6-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPTAN-2-ONE
  • Isophorone semicarbazone

Related Compounds

  • 4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-one
  • 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-one
  • 3,5,5-trimethylcyclohex-3-en-1-yl acetate
  • 2,5,5-Trimethyl-3-cyclohexen-1-one
  • [4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
  • [4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] benzoate