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Benzoic acid, 4-(trans-4-ethylcyclohexyl)-, trans-4-propylcyclohexyl ester structure
Benzoic acid, 4-(trans-4-ethylcyclohexyl)-, trans-4-propylcyclohexyl ester structure

Benzoic acid, 4-(trans-4-ethylcyclohexyl)-, trans-4-propylcyclohexyl ester

Iupac Name:(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13,17-trimethyl-7,8,9,11,
12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CAS No.:2446-23-3
Molecular Weight:334.88018
1. Names and Identifiers
1.1 Name
Benzoic acid, 4-(trans-4-ethylcyclohexyl)-, trans-4-propylcyclohexyl ester
1.2 CAS No.
2446-23-3
1.3 CID
98521
1.4 Molecular Formula
C34H26O23 (isomer)
1.5 Inchi
InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1
1.6 InChkey
AGUNEISBPXQOPA-XMUHMHRVSA-N
1.7 Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4=C(C(=O)C=CC34C)Cl
1.8 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C(C(=O)C=C[C@]34C)Cl
2. Properties
3.1 Melting point
125-127°C
3.1 Refractive index
1.579
3.1 Vapour pressure
1.42E-10mmHg at 25°C
3.1 Precise Quality
314.39100
3.1 PSA
0.00000
3.1 logP
9.32020
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:334.88018g/mol
  • Molecular Formula:C34H26O23
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:334.1699578
  • Monoisotopic Mass:334.1699578
  • Complexity:636
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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