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Home> Encyclopedia >   /  Acidity Regulators  /  Pharmaceutical Intermediates  /  Cosmetic Raw Materials  /  Pharmaceutical  /  Organic Intermediate
STOCK1S-37321 structure
STOCK1S-37321 structure

STOCK1S-37321

Iupac Name:5-hydroxy-2-(hydroxymethyl)pyran-4-one
CAS No.:501-30-4
Molecular Weight:142.10944
1. Names and Identifiers
1.1 Name
STOCK1S-37321
1.2 Synonyms

AC1MJJY3 AKOS001724811 MCULE-3504099340 MOLPORT-001-907-067 n-[2-(4-benzyl-2,2-dimethyltetrahydro-2h-pyran-4-yl)ethyl]-2-phenylacetamide OPREA1_179568 OPREA1_606083

1.3 CAS No.
501-30-4
1.4 CID
3840
1.5 Molecular Formula
C28H29N3O4S (isomer)
1.6 Inchi
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
1.7 InChkey
BEJNERDRQOWKJM-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=C(OC=C(C1=O)O)CO
1.9 Isomers Smiles
C1=C(OC=C(C1=O)O)CO
2. 3D Conformer
3. Properties
3.1 Melting Point
151-156℃
3.2 Vapour
3.21X10-6 mm Hg at 25 °C (est)
3.3 Refractive Index
1.4434 (estimate)
4. Safety and Handling
4.1 Risk Statements
R40
4.2 Safety Statements
S24/25
4.3 Transport
10kg
5. 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

6. Computational chemical data
  • Molecular Weight:142.10944g/mol
  • Molecular Formula:C28H29N3O4S
  • Exact Mass:142.026609
  • Monoisotopic Mass:142.026609
  • Complexity:214
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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