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Benzenehexanoic acid, α-(acetylamino)-, (S)- structure
Benzenehexanoic acid, α-(acetylamino)-, (S)- structure

Benzenehexanoic acid, α-(acetylamino)-, (S)-

Iupac Name:(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CAS No.:60282-87-3
Molecular Weight:310.437
1. Names and Identifiers
1.1 Name
Benzenehexanoic acid, α-(acetylamino)-, (S)-
1.2 Synonyms

(S)-2-Acetamido-6-phenylhexanoic acid

1.3 CAS No.
60282-87-3
1.4 CID
3033968
1.5 Molecular Formula
C14H22N2 (isomer)
1.6 Inchi
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
1.7 InChkey
SIGSPDASOTUPFS-XUDSTZEESA-N
1.8 Canonical Smiles
CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34
1.9 Isomers Smiles
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
2. Properties
3.1 Melting point
190-192 oC
3.1 Refractive index
1.588
3.1 Precise Quality
310.19300
3.1 PSA
37.30000
3.1 logP
3.65860
3. Safety and Handling
4.1 Symbol
GHS08;
4.1 Signal Word
Warning
4.1 Risk Statements
62
4.1 Safety Statements
36/37-24/25
4.1 Hazard Declaration
H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
JF7956000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:310.437g/mol
  • Molecular Formula:C14H22N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:310.193280068
  • Monoisotopic Mass:310.193280068
  • Complexity:648
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:6
  • 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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