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Substance Name: 3-Cyclohexene-1-carboxaldehyde
RN: 100-50-5
UNII: GAK9539347
InChIKey: DCFDVJPDXYGCOK-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C7-H10-O

Molecular Weight

  • 110.155
 
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Names and Synonyms

Name of Substance

  • 3-Cyclohexene-1-carboxaldehyde

Synonyms

  • 1,2,3,6-Tetrahydrobenzaldehyde
  • 1,2,5,6-Tetrahydrobenzaldehyde
  • 1-Cyclohexene-4-carboxaldehyde
  • 1-Formyl-3-cyclohexene
  • 3-Cyclohexen-1-aldehyde
  • 3-Cyclohexene-1-carboxaldehyde
  • 4-07-00-00134 (Beilstein Handbook Reference)
  • 4-Formylcyclohexene
  • AI3-21661
  • BRN 0774001
  • Cyclohexene-4-carboxaldehyde
  • delta1-Tetrahydrobenzaldehyde
  • EC 202-858-3
  • EINECS 202-858-3
  • HSDB 5334
  • NSC 16241
  • UNII-GAK9539347

Systematic Names

  • 3-Cyclohexene-1-carboxaldehyde
  • 4-Cyclohexene-1-carboxaldehyde
  • Cyclohex-3-ene-1-carbaldehyde

Superlist Names

  • 1,2,3,6-Tetrahydrobenzaldehyde
  • 1,2,3,6-Tetrahydrobenzaldehyde [UN2498] [Flammable liquid]
  • 3-Cyclohexene-1-carboxaldehyde
  • UN2498

Registry Numbers

CAS Registry Number

  • 100-50-5

FDA UNII

  • GAK9539347

Other Registry Number

  • 84049-08-1

System Generated Number

  • 0000100505

Structure Descriptors

InChI

1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2

InChIKey

DCFDVJPDXYGCOK-UHFFFAOYSA-N

Smiles

C1(CCC=CC1)C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 1300uL/kg (1.3mL/kg) BLOOD: HEMORRHAGE

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
National Technical Information Service. Vol. OTS0535072,
rat LC50 inhalation 2000ppm/4H (2000ppm)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 276, 1986.
rat LD50 oral 2460uL/kg (2.46mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 2 deg C   EXP
Boiling Point 105 deg C   EXP
log P (octanol-water) 1.890 (none)   EST
Water Solubility 2650 mg/L 25 EST
Vapor Pressure 1.800 mm Hg 25 EST
Henry's Law Constant 1.08E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.86E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.