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Home> Hot Product Listed 2   > 2,4-Pentadienoic acid,4-hydroxy-
6306-52-1 structure

2,4-Pentadienoic acid,4-hydroxy-

Iupac Name:methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CAS No.:6306-52-1
Molecular Weight:167.633
Molecular Formula:C12H16N2O3 (isomer)
Names and Identifiers
Synonyms

2,4-Pentadienoic acid, 4-hydroxy- (9CI)

Inchi
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
InChkey
KUGLDBMQKZTXPW-JEDNCBNOSA-N
Canonical Smiles
CC(C)C(C(=O)OC)N.Cl
Isomers Smiles
CC(C)[C@@H](C(=O)OC)N.Cl
Properties
Density
1.084
Melting Point
171-173℃
Boiling Point
481.6°Cat760mmHg
Refractive Index
15.5 ° (C=2, H2O)
Flash Point
45.7°C
Alpha
15.5 o (C=2,H2O 24 oC)
HS Code
29224995
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 6306-52-1 EC: 2,4-Pentadienoic acid,4-hydroxy- ·ECHA C&L Inventory for CAS: CAS: 6306-52-1 EC: 2,4-Pentadienoic acid,4-hydroxy-
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

Computational chemical data
  • Molecular Weight:167.633g/mol
  • Molecular Formula:C12H16N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:167.071
  • Monoisotopic Mass:167.071
  • Complexity:101
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:52.3A^2
  • Heavy Atom Count:10
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAYCCABABAAI AACQCAAAAAAAAAAAAIGAAAACABAAAAABAAAEEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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