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Carbamic acid, (2-methyl-1-oxo-2-propenyl)-, 3-methoxybutyl ester structure
Carbamic acid, (2-methyl-1-oxo-2-propenyl)-, 3-methoxybutyl ester structure

Carbamic acid, (2-methyl-1-oxo-2-propenyl)-, 3-methoxybutyl ester

Iupac Name:2,3-dihydro-1H-indole
CAS No.:496-15-1
Molecular Weight:119.167
1. Names and Identifiers
1.1 Name
Carbamic acid, (2-methyl-1-oxo-2-propenyl)-, 3-methoxybutyl ester
1.2 CAS No.
496-15-1
1.3 CID
10328
1.4 Molecular Formula
C14H19NO2 (isomer)
1.5 Inchi
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
1.6 InChkey
LPAGFVYQRIESJQ-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CNC2=CC=CC=C21
1.8 Isomers Smiles
C1CNC2=CC=CC=C21
2. 3D Conformer
3. Properties
3.1 Melting Point
-21℃
3.2 Vapour
0.0783mmHg at 25°C
3.3 Refractive Index
1.592-1.594
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:119.167g/mol
  • Molecular Formula:C14H19NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:119.073
  • Monoisotopic Mass:119.073
  • Complexity:101
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12A^2
  • Heavy Atom Count:9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAAQAAAADAjBGAQwwILAAACA AiRCQACCAAAhAgAIiIAIZIgIICLAkZGEIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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