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Cholan-24-oic acid,3,12-dihydroxy-7-oxo-, (3a,5b,12a)- structure
Cholan-24-oic acid,3,12-dihydroxy-7-oxo-, (3a,5b,12a)- structure

Cholan-24-oic acid,3,12-dihydroxy-7-oxo-, (3a,5b,12a)-

Iupac Name:4-(4-hydroxyphenyl)butan-2-one
CAS No.:5471-51-2
Molecular Weight:164.204
1. Names and Identifiers
1.1 Name
Cholan-24-oic acid,3,12-dihydroxy-7-oxo-, (3a,5b,12a)-
1.2 Synonyms

3,12-DIHYDROXY-7-OXOCHOLAN-24-OIC ACID 3a,12a-dihydroxy-7-oxo-5b-cholan-24-oic acid 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid 5-BETA-CHOLANIC ACID-3-ALPHA, 12-ALPHA-DIOL-7-ONE 7-DEHYDROCHOLIC ACID 7-Keto-3alpha,12alpha-dihydroxycholanic acid 7-KETODEOXYCHOLIC ACID

1.3 CAS No.
5471-51-2
1.4 CID
21648
1.5 Molecular Formula
C10H13NS2 (isomer)
1.6 Inchi
InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
1.7 InChkey
NJGBTKGETPDVIK-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)CCC1=CC=C(C=C1)O
1.9 Isomers Smiles
CC(=O)CCC1=CC=C(C=C1)O
2. Properties
3.1 Melting Point
82-84℃
3.2 Boiling Point
282.9°C at 760 mmHg
3.3 Refractive Index
1.535
3.4 Flash Point
43.1°C
3.5 Chemical Properties
Greenish Yellow Solid 7-KETODEOXYCHOLIC ACIDSupplier
3.6 StorageTemp
-20°C Freezer
3. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
26-36/37/39
4.3 Transport
25kgs
4. 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

5. Computational chemical data
  • Molecular Weight:164.204g/mol
  • Molecular Formula:C10H13NS2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:164.083729621
  • Monoisotopic Mass:164.083729621
  • Complexity:146
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:12
  • 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
6. Question & Answer
  • Raspberry ketone is a chemical from red raspberries, as well as kiwifruit, peaches, grapes, apples, other berries, vegetables such as rhubarb, and the bark of yew, maple, and pine trees. Application Raspberry ketone is a chemical from red raspberries that is thought to help for weight loss. Some re...
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