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2-[(octadecyloxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine structure
2-[(octadecyloxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine structure

2-[(octadecyloxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

Iupac Name:tert-butyl 2-aminoacetate;hydrochloride
CAS No.: 27532-96-3
Molecular Weight:167.633
Modify Date.: 2022-02-23 11:02
1. Names and Identifiers
1.1 Name
2-[(octadecyloxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
1.2 CAS No.
27532-96-3
1.3 CID
2725036
1.4 Molecular Formula
C24H29N3O4 (isomer)
1.5 Inchi
InChI=1S/C6H13NO2.ClH/c1-6(2,3)9-5(8)4-7;/h4,7H2,1-3H3;1H
1.6 InChkey
OSWULUXZFOQIRU-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)CN.Cl
1.8 Isomers Smiles
CC(C)(C)OC(=O)CN.Cl
2. Properties
3.1 Melting point
138-142℃
3.1 Refractive index
1.522
3.1 Vapour pressure
0.026mmHg at 25°C
3.1 Precise Quality
167.07100
3.1 PSA
52.32000
3.1 logP
1.78910
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
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) 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: 167.633g/mol
  • Molecular Formula: C24H29N3O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 167.0713064
  • Monoisotopic Mass: 167.0713064
  • Complexity: 104
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 52.3
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADETBgAQCCABABAAIAACQCAAAAAAAAAAAAICAAAACAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation