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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
Cyclopropane,1-ethenyl-2-(1E)-1-hexen-1-yl-, (1R,2R)-rel- structure
Cyclopropane,1-ethenyl-2-(1E)-1-hexen-1-yl-, (1R,2R)-rel- structure

Cyclopropane,1-ethenyl-2-(1E)-1-hexen-1-yl-, (1R,2R)-rel-

Iupac Name:(2S)-2-aminopentanoic acid
CAS No.:6600-40-4
Molecular Weight:117.148
1. Names and Identifiers
1.1 Name
Cyclopropane,1-ethenyl-2-(1E)-1-hexen-1-yl-, (1R,2R)-rel-
1.2 Synonyms

(.+/-.)-Dictyopterene A 1-(1-Hexenyl)-2-vinylcyclopropane 1-(2-VINYLCYCLOPROPYL)-1-HEXENE 1-[(1E)-1-Hexenyl]-2-vinylcyclopropane # 1-Hexene, 1-(2-vinylcyclopropyl)-, (E)-trans-(.+/-.)- 22822-99-7 Cyclopropane, 1-ethenyl-2-hexenyl-, [1.alpha.,2.beta.(E)]-(.+/-.)- Cyclopropane, 1-ethenyl-2-hexenyl-, [1a,2b(E)]- (9CI)

1.3 CAS No.
6600-40-4
1.4 CID
65098
1.5 Molecular Formula
C15H25NO3 (isomer)
1.6 Inchi
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
1.7 InChkey
SNDPXSYFESPGGJ-BYPYZUCNSA-N
1.8 Canonical Smiles
CCCC(C(=O)O)N
1.9 Isomers Smiles
CCC[C@@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Density
1.38
3.2 Melting Point
300℃
3.3 Boiling Point
253.2°C at 760 mmHg
3.4 Refractive Index
25 ° (C=10, 6mol/L HCl)
3.5 Alpha
24.5 o (C=10, 6 N HCL)
4. Safety and Handling
4.1 Risk Statements
R20/21/22
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:117.148g/mol
  • Molecular Formula:C15H25NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.1
  • Exact Mass:117.079
  • Monoisotopic Mass:117.079
  • Complexity:82.5
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAI AACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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