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Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester structure
Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester structure

Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester

Iupac Name:(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CAS No.:76095-16-4
Molecular Weight:492.525
1. Names and Identifiers
1.1 Name
Hexanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-5-oxo-6-(triphenylphosphoranylidene)-, methyl ester
1.2 CAS No.
76095-16-4
1.3 CID
5388961
1.4 Molecular Formula
C10H18 (isomer)
1.5 Inchi
InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1
1.6 InChkey
OYFJQPXVCSSHAI-QFPUQLAESA-N
1.7 Canonical Smiles
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O.C(=CC(=O)O)C(=O)O
1.8 Isomers Smiles
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O.C(=C\C(=O)O)\C(=O)O
2. Properties
3.1 Melting point
143-144,5°C
3.1 Precise Quality
492.21100
3.1 PSA
170.54000
3.1 logP
1.64520
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
22-24/25-36/37-26
4.1 Hazard Declaration
H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P281
4.1 WGK Germany
2
4.1 RTECS
TW3666000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:492.525g/mol
  • Molecular Formula:C10H18
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:492.21078060
  • Monoisotopic Mass:492.21078060
  • Complexity:638
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:171
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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