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Erythromycin Ethyl Fumarate structure
Erythromycin Ethyl Fumarate structure

Erythromycin Ethyl Fumarate

Iupac Name:(E)-3-phenylprop-2-enoic acid
CAS No.:140-10-3
Molecular Weight:148.16
1. Names and Identifiers
1.1 Name
Erythromycin Ethyl Fumarate
1.2 CAS No.
140-10-3
1.3 CID
444539
1.4 Molecular Formula
C44H67NO11 (isomer)
1.5 Inchi
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
1.6 InChkey
WBYWAXJHAXSJNI-VOTSOKGWSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)O
1.8 Isomers Smiles
C1=CC=C(C=C1)/C=C/C(=O)O
2. Properties
3.1 Melting point
133 °C(lit.)
3.1 Refractive index
1.5049 (estimate)
3.1 Vapour pressure
0.005mmHg at 25°C
3.1 Precise Quality
148.05200
3.1 PSA
37.30000
3.1 logP
1.78440
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36-37/39
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
20kgs
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
GD7850000
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:148.16g/mol
  • Molecular Formula:C44H67NO11
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:148.052429494
  • Monoisotopic Mass:148.052429494
  • Complexity:155
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:11
  • 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
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