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28399-17-9

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Basic Information
CAS No.: 28399-17-9
Name: 2-[(2R,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 28399-17-9 (2-[(2R,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-enoic acid)
Formula: C15H22 O2
Molecular Weight: 234.338
Synonyms: 2-Naphthaleneaceticacid, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-a-methylene-, [2R-(2a,4aa,8ab)]-; Eudesma-3,11(13)-dien-12-oicacid (8CI); a-Costicacid
Density: 1.043g/cm3
Boiling Point: 362.2°Cat760mmHg
Flash Point: 263.2°C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 37.30000
LogP: 3.78990
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Chemistry

Product Name: Eudesma-3,11(13)-dien-12-oic acid (CAS NO.28399-17-9)


Molecular Formula: C15H22O2
Molecular Weight: 234.37g/mol
Mol File: 28399-17-9.mol
Boiling point: 362.2 °C at 760 mmHg
Storage Temperature:
Flash Point: 263.2 °C
Density: 1.043 g/cm3
Surface Tension: 37.4 dyne/cm
Enthalpy of Vaporization: 66.8 kJ/mol
Vapour Pressure: 3.12E-06 mmHg at 25°C
XLogP3-AA: 3.9
H-Bond Donor: 1
H-Bond Acceptor: 2
Structure Descriptors of Eudesma-3,11(13)-dien-12-oic acid (CAS NO.28399-17-9):
  IUPAC Name: 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
  Canonical SMILES: CC1=CCCC2(C1CC(CC2)C(=C)C(=O)O)C
  Isomeric SMILES: CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C
  InChI: InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,13+,15-/m1/s1 
  InChIKey: UTXMCYDEIZPGME-VNHYZAJKSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Journal of Medicinal Chemistry. Vol. 13, Pg. 1221, 1970.
mouse LD50 oral 1gm/kg (1000mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Journal of Medicinal Chemistry. Vol. 13, Pg. 1221, 1970.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Eudesma-3,11(13)-dien-12-oic acid , its CAS NO. is 28399-17-9, the synonyms are 12-Carboxyeudesma-3,11(13)-diene ; BRN 4184260 .