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Substance Name: 2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
RN: 56172-46-4
InChIKey: MQTAGIYIVBMTBT-XZUSAQEFSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C14-H22-O2

Molecular Weight

  • 222.326
 
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Names and Synonyms

Synonyms

  • 2-Butenoic acid, 3,7-dimethyl-2,6-octadienyl ester
  • 3,7-Dimethyl-2-trans, 6-octadienyl crotonate
  • AI3-04114
  • Crotonic acid, geraniol ester
  • EINECS 260-027-0
  • Geraniol crotonate
  • Geranyl crotonate
  • Geranyl-2-butenoate
  • trans-3,7-Dimethyl-2,6-octadien-1-ol, 2-butenoate

Systematic Names

  • (,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
  • 2,6-Octadien-1-ol, 3,7-dimethyl-, 2-butenoate, (E)-
  • 2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
  • 2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
  • 2-Butenoic acid, 3,7-dimethyl-2,6-octadienyl ester, (?,E)-

Registry Numbers

CAS Registry Number

  • 56172-46-4

System Generated Number

  • 0056172464

Structure Descriptors

InChI

1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3/b7-5+,13-10+

InChIKey

MQTAGIYIVBMTBT-XZUSAQEFSA-N

Smiles

C(=C\COC(\C=C\C)=O)(\CC\C=C(/C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 891, 1974.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 891, 1974.