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5-Hexen-3-ol, 2,2-dimethyl-, benzoate structure
5-Hexen-3-ol, 2,2-dimethyl-, benzoate structure

5-Hexen-3-ol, 2,2-dimethyl-, benzoate

Iupac Name:methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CAS No.:6306-52-1
Molecular Weight:167.633
1. Names and Identifiers
1.1 Name
5-Hexen-3-ol, 2,2-dimethyl-, benzoate
1.2 CAS No.
6306-52-1
1.3 CID
111190
1.4 Molecular Formula
C12H23O4P (isomer)
1.5 Inchi
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
1.6 InChkey
KUGLDBMQKZTXPW-JEDNCBNOSA-N
1.7 Canonical Smiles
CC(C)C(C(=O)OC)N.Cl
1.8 Isomers Smiles
CC(C)[C@@H](C(=O)OC)N.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
171-173℃
3.2 Refractive Index
15.5 ° (C=2, H2O)
3.3 Alpha
15.5 o (C=2,H2O 24 oC)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
4.4 Transport
OTH
5. 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

6. Computational chemical data
  • Molecular Weight:167.633g/mol
  • Molecular Formula:C12H23O4P
  • 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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