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Substance Name: alpha-Ionone
RN: 127-41-3
UNII: I9V075M61R
InChIKey: UZFLPKAIBPNNCA-BQYQJAHWSA-N

Molecular Formula

  • C13-H20-O

Molecular Weight

  • 192.3
 
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Names and Synonyms

Results Name

  • alpha-Ionone

Name of Substance

  • alpha-Ionone

Synonyms

  • (+-)-trans-alpha-Ionone
  • (E)-alpha-Ionone
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
  • 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • alpha-Ionone
  • alpha-Ionone (natural)
  • Cyclocitrylideneacetone, alpha-
  • EINECS 204-841-6
  • EINECS 250-293-6
  • FEMA No. 2594
  • HSDB 8268
  • UNII-I9V075M61R

Systematic Names

  • (E)-(1)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-

Superlist Name

  • Ionone, alpha-

Registry Numbers

CAS Registry Number

  • 127-41-3

FDA UNII

  • I9V075M61R

Other Registry Numbers

  • 30685-95-1
  • 31798-11-5

System Generated Number

  • 0000127413

Structure Descriptors

InChI

1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

InChIKey

UZFLPKAIBPNNCA-BQYQJAHWSA-N

Smiles

C1([C@@H](C(=CCC1)C)\C=C\C(C)=O)(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2277mg/kg (2277mg/kg)   FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 46, 1967.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point < 25 deg C   EXP
log P (octanol-water) 3.85 (none)   EXP
Water Solubility 1.00E+06 mg/L 25 EXP
Henry's Law Constant 1.81E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.43E-10 cm3/molecule-sec 25 EST

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