Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Others
1,3-Propanedione, 1-cyclopropyl-3-(2-furanyl)-2-methyl- structure
1,3-Propanedione, 1-cyclopropyl-3-(2-furanyl)-2-methyl- structure

1,3-Propanedione, 1-cyclopropyl-3-(2-furanyl)-2-methyl-

Iupac Name:[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate
CAS No.: 143986-30-5
Molecular Weight:286.236
Modify Date.: 2022-02-11 12:49
1. Names and Identifiers
1.1 Name
1,3-Propanedione, 1-cyclopropyl-3-(2-furanyl)-2-methyl-
1.2 CAS No.
143986-30-5
1.3 CID
132594
1.4 Molecular Formula
C12H22N4 (isomer)
1.5 Inchi
InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9+,10-,12+/m1/s1
1.6 InChkey
VWQASRWQZBVNEI-KLBPJQLPSA-N
1.7 Canonical Smiles
C1C(C(C(C(O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O
1.8 Isomers Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O
2. Properties
3.1 Refractive index
1.68
3.1 Vapour pressure
5.03E-15mmHg at 25°C
3. 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

4. Computational chemical data
  • Molecular Weight: 286.236g/mol
  • Molecular Formula: C12H22N4
  • Compound Is Canonicalized: True
  • XLogP3-AA: _1
  • Exact Mass: 286.06886740
  • Monoisotopic Mass: 286.06886740
  • Complexity: 348
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 137
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
5. Recommended Suppliers
Global2SuppliersView all >>
  • Tel:156 330 66222
b-D-Xylopyranose,1-(3,4-dihydroxybenzoate) cas 143986-30-5
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 100 USD/gram
  • Time: 2019/02/25
Inquire
  • Tel:+86-23-77778019
b-D-Xylopyranose,1-(3,4-dihydroxybenzoate)
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/24
Inquire