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1,3,7-trimethyl-1H-inden-4-ol structure
1,3,7-trimethyl-1H-inden-4-ol structure

1,3,7-trimethyl-1H-inden-4-ol

Iupac Name:zinc 2-amino-4-methylsulfanylbutanoic acid sulfate
CAS No.:56329-42-1
Molecular Weight:310.68294
1. Names and Identifiers
1.1 Name
1,3,7-trimethyl-1H-inden-4-ol
1.2 Synonyms

1,3,7-Trimethyl-1H-inden-4-ol

1.3 CAS No.
56329-42-1
1.4 CID
62112
1.5 Molecular Formula
C14H17F3N2O2 (isomer)
1.6 Inchi
InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2
1.7 InChkey
ROUREIAZUKQVBD-UHFFFAOYSA-L
1.8 Canonical Smiles
CSCCC(C(=O)O)N.[O-]S(=O)(=O)[O-].[Zn+2]
1.9 Isomers Smiles
CSCCC(C(=O)O)N.[O-]S(=O)(=O)[O-].[Zn+2]
2. Properties
3.1 Precise Quality
308.93200
3.1 PSA
163.43000
3.1 logP
0.85750
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:310.68294g/mol
  • Molecular Formula:C14H17F3N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:308.931921
  • Monoisotopic Mass:308.931921
  • Complexity:159
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:177
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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