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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate  /  Food Additives  /  Pharmaceutical
Benzeneacetic acid,R-(1-phenylethylidene)- structure
Benzeneacetic acid,R-(1-phenylethylidene)- structure

Benzeneacetic acid,R-(1-phenylethylidene)-

Iupac Name:(2S)-2-amino-4-methylpentanoic acid
CAS No.:61-90-5
Molecular Weight:131.17292
1. Names and Identifiers
1.1 Name
Benzeneacetic acid,R-(1-phenylethylidene)-
1.2 CAS No.
61-90-5
1.3 CID
6106
1.4 Inchi
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
1.5 InChkey
ROHFNLRQFUQHCH-YFKPBYRVSA-N
1.6 Canonical Smiles
CC(C)CC(C(=O)O)N
1.7 Isomers Smiles
CC(C)C[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
286-288℃
3.1 Boiling point
415°Cat760mmHg
3.1 Refractive index
1.4630 (estimate)
3.1 Vapour pressure
5.52X10-9 mm Hg at 25 deg C (est)
3.1 Precise Quality
131.09500
3.1 PSA
63.32000
3.1 logP
1.14470
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
OH2850000
4. 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

5. Computational chemical data
  • Molecular Weight:131.17292g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:131.094628657
  • Monoisotopic Mass:131.094628657
  • Complexity:101
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:9
  • 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
6. Question & Answer
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