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4-Pentynoic acid, 3,3-dimethyl-, ethyl ester structure
4-Pentynoic acid, 3,3-dimethyl-, ethyl ester structure

4-Pentynoic acid, 3,3-dimethyl-, ethyl ester

Iupac Name:1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CAS No.:1193-65-3
Molecular Weight:161.629
1. Names and Identifiers
1.1 Name
4-Pentynoic acid, 3,3-dimethyl-, ethyl ester
1.2 Synonyms

DB-129875 ethyl 3,3-dimethyl-4-pentynoate Ethyl 3,3-dimethylpent-4-ynoate Z3674 ZINC17676133

1.3 CAS No.
1193-65-3
1.4 CID
102019
1.5 Molecular Formula
C11H12FNO4 (isomer)
1.6 Inchi
InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
1.7 InChkey
RFDPHKHXPMDJJD-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN2CCC1C(=O)C2.Cl
1.9 Isomers Smiles
C1CN2CCC1C(=O)C2.Cl
2. Properties
3.1 Melting point
>300℃ (dec.)
3.1 Vapour pressure
0.257mmHg at 25°C
3.1 Precise Quality
161.06100
3.1 PSA
20.31000
3.1 logP
1.02100
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
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)
Signal word

Warning

Hazard statement(s)

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

5. Computational chemical data
  • Molecular Weight:161.629g/mol
  • Molecular Formula:C11H12FNO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:161.0607417
  • Monoisotopic Mass:161.0607417
  • Complexity:136
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:20.3
  • Heavy Atom Count:10
  • 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:2
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