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1-Pentanol, 5-amino-, acetate (ester) structure
1-Pentanol, 5-amino-, acetate (ester) structure

1-Pentanol, 5-amino-, acetate (ester)

Iupac Name:(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CAS No.:15761-38-3
Molecular Weight:189.21
1. Names and Identifiers
1.1 Name
1-Pentanol, 5-amino-, acetate (ester)
1.2 CAS No.
15761-38-3
1.3 CID
85082
1.4 Molecular Formula
C5H14ClNO (isomer)
1.5 Inchi
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
1.6 InChkey
QVHJQCGUWFKTSE-YFKPBYRVSA-N
1.7 Canonical Smiles
CC(C(=O)O)NC(=O)OC(C)(C)C
1.8 Isomers Smiles
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
2. Properties
3.1 Melting point
79-83 °C(lit.)
3.1 Refractive index
-25.5 ° (C=2, AcOH)
3.1 Precise Quality
189.100113
3.1 PSA
75.63000
3.1 logP
1.37510
3. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
24/25-36-26
4.1 Hazard Class
IRRITANT
4.1 RIDADR
OTH
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:189.21g/mol
  • Molecular Formula:C5H14ClNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:189.10010796
  • Monoisotopic Mass:189.10010796
  • Complexity:207
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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