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Cyclopropanecarboxylicacid, 2-[(acetyloxy)methyl]-, (1R,2R)- structure
Cyclopropanecarboxylicacid, 2-[(acetyloxy)methyl]-, (1R,2R)- structure

Cyclopropanecarboxylicacid, 2-[(acetyloxy)methyl]-, (1R,2R)-

Iupac Name:(2R)-2-amino-4-methylpentanoic acid
CAS No.:328-38-1
Molecular Weight:131.175
1. Names and Identifiers
1.1 Name
Cyclopropanecarboxylicacid, 2-[(acetyloxy)methyl]-, (1R,2R)-
1.2 Synonyms

(1R)-2alpha-(Acetoxymethyl)cyclopropane-1beta-carboxylic acid (1R,2R)-2-(acetyloxymethyl)cyclopropane-1-carboxylic acid 201337-81-7 CTK0J9875 Cyclopropanecarboxylicacid, 2-[(acetyloxy)methyl]-, (1R,2R)- Cyclopropanecarboxylicacid, 2-[(acetyloxy)methyl]-, (1R-trans)- (9CI) DTXSID20441658

1.3 CAS No.
328-38-1
1.4 CID
439524
1.5 Molecular Formula
C7H11NO2 (isomer)
1.6 Inchi
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
1.7 InChkey
ROHFNLRQFUQHCH-RXMQYKEDSA-N
1.8 Canonical Smiles
CC(C)CC(C(=O)O)N
1.9 Isomers Smiles
CC(C)C[C@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Melting Point
> 300 C
3.2 Boiling Point
152.823 °C at 760 mmHg
3.3 Refractive Index
-15 ° (C=4, 6mol/L HCl)
3.4 Alpha
-15.45 o (C=4, 6N HCL)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
22-24/25-36-26
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) 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

6. Computational chemical data
  • Molecular Weight:131.175g/mol
  • Molecular Formula:C7H11NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.5
  • Exact Mass:131.095
  • Monoisotopic Mass:131.095
  • Complexity:101
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAI AACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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