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Home> Encyclopedia >   /  Aliphatic compounds  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Others  /  Other Chemicals
Cyclohexane, 1-methylene-4-(1-methylethenyl)-2-propyl-, trans- structure
Cyclohexane, 1-methylene-4-(1-methylethenyl)-2-propyl-, trans- structure

Cyclohexane, 1-methylene-4-(1-methylethenyl)-2-propyl-, trans-

Iupac Name:diethyl (2S,3S)-2,3-dihydroxybutanedioate
CAS No.:13811-71-7
Molecular Weight:206.194
1. Names and Identifiers
1.1 Name
Cyclohexane, 1-methylene-4-(1-methylethenyl)-2-propyl-, trans-
1.2 CAS No.
13811-71-7
1.3 CID
117410
1.4 Molecular Formula
C19H20F2N2 (isomer)
1.5 Inchi
InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m0/s1
1.6 InChkey
YSAVZVORKRDODB-WDSKDSINSA-N
1.7 Canonical Smiles
CCOC(=O)C(C(C(=O)OCC)O)O
1.8 Isomers Smiles
CCOC(=O)[C@H]([C@@H](C(=O)OCC)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
17℃
3.2 Vapour
0.000467mmHg at 25°C
3.3 Refractive Index
1.445-1.447
3.4 Alpha
-9 o (NEAT)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:206.194g/mol
  • Molecular Formula:C19H20F2N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.3
  • Exact Mass:206.079
  • Monoisotopic Mass:206.079
  • Complexity:180
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:93.1A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAI AACQCAIAAAAAAAAAAAFAAAABEBQAAAACQAAFIAADAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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