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6-Azabicyclo[3.2.1]octan-3-one,8-hydroxy-7-[(1R)-1-hydroxyethyl]-, (1R,5R,7R,8R)- structure
6-Azabicyclo[3.2.1]octan-3-one,8-hydroxy-7-[(1R)-1-hydroxyethyl]-, (1R,5R,7R,8R)- structure

6-Azabicyclo[3.2.1]octan-3-one,8-hydroxy-7-[(1R)-1-hydroxyethyl]-, (1R,5R,7R,8R)-

Iupac Name:(Z)-octadec-9-enoic acid
CAS No.: 112-80-1
Molecular Weight:282.468
Modify Date.: 2022-03-19 05:42
1. Names and Identifiers
1.1 Name
6-Azabicyclo[3.2.1]octan-3-one,8-hydroxy-7-[(1R)-1-hydroxyethyl]-, (1R,5R,7R,8R)-
1.2 Synonyms

Actinobolamine (8CI)

1.3 CAS No.
112-80-1
1.4 CID
445639
1.5 Molecular Formula
C10H17ClO (isomer)
1.6 Inchi
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
1.7 InChkey
ZQPPMHVWECSIRJ-KTKRTIGZSA-N
1.8 Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)O
1.9 Isomers Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)O
2. Properties
3.1 Melting point
13℃
3.1 Boiling point
383.9°Cat760mmHg
3.1 Refractive index
1.4585-1.4605
3.1 Vapour pressure
1.40e-06 mmHg
3.1 Precise Quality
282.25600
3.1 PSA
37.30000
3.1 logP
6.10850
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Declaration
H315
4.1 RIDADR
UN 1198 3/PG 3
4.1 WGK Germany
2
4.1 RTECS
LP8925000
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: 282.468g/mol
  • Molecular Formula: C10H17ClO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 282.255880323
  • Monoisotopic Mass: 282.255880323
  • Complexity: 234
  • Rotatable Bond Count: 15
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation