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Cyclopentaneaceticacid, a-hydroxy-a-(1-methylethenyl)-,2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester structure
Cyclopentaneaceticacid, a-hydroxy-a-(1-methylethenyl)-,2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester structure

Cyclopentaneaceticacid, a-hydroxy-a-(1-methylethenyl)-,2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester

Iupac Name:oxathiolane 2,2-dioxide
CAS No.:1120-71-4
Molecular Weight:122.138
1. Names and Identifiers
1.1 Name
Cyclopentaneaceticacid, a-hydroxy-a-(1-methylethenyl)-,2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
1.2 Synonyms

(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-cyclopentyl-2-hydroxy-3-methylbut-3-enoate 101932-05-2 2-methyl-1-azabicyclo[2.2.2]octan-3-yl 2-cyclopentyl-2-hydroxy-3-methylbut-3-enoate 2-methyl-3-quinuclidyl cyclopentyl(isopropenyl)glycolate 3-butynoic acid, 2-cyclopentyl-2-hydroxy-3-methyl-, 2-methyl-3-quinuclidinyl ester AC1MI6UZ alpha-isopropenyl-alpha-hydroxycyclopentaneacetic acid 2-methyl-3-quinuclidinyl ester cyclopentaneglycolic acid, alpha-isopropenyl-, 2-methyl-3-quinuclidinyl ester DTXSID70906863 HE290031

1.3 CAS No.
1120-71-4
1.4 CID
14264
1.5 Molecular Formula
CRI3 (isomer)
1.6 Inchi
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
1.7 InChkey
FSSPGSAQUIYDCN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1COS(=O)(=O)C1
1.9 Isomers Smiles
C1COS(=O)(=O)C1
2. 3D Conformer
3. Properties
3.1 Melting Point
30-33℃
3.2 Vapour
0.00237mmHg at 25°C
3.3 Refractive Index
1.4585 (20℃)
4. Safety and Handling
4.1 Risk Statements
R45;R21/22
4.2 Safety Statements
S53;S45
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 2810
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H350 May cause cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P201 Obtain special instructions before use.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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

6. Computational chemical data
  • Molecular Weight:122.138g/mol
  • Molecular Formula:CRI3
  • Compound Is Canonicalized:True
  • Exact Mass:122.004
  • Monoisotopic Mass:122.004
  • Complexity:140
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.8A^2
  • Heavy Atom Count:7
  • 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: AAADcYBAMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKAAAAAAAIA AAAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • 1,3-Propane sultone is the organosulfur compound with the formula (CH 2 ) 3 SO 3 . It is a cyclic sulfonate ester, a class of compounds called sultones. It is a readily melting colorless solid. Properties The solubility of 1,3-Propane sultone : soluble in water (100 g L−1); solu...
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