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Cyclopentanecarboxylicacid, 2-amino-5-(1,1-dimethylethyl)-, methyl ester, (1R,2S,5S)- structure
Cyclopentanecarboxylicacid, 2-amino-5-(1,1-dimethylethyl)-, methyl ester, (1R,2S,5S)- structure

Cyclopentanecarboxylicacid, 2-amino-5-(1,1-dimethylethyl)-, methyl ester, (1R,2S,5S)-

Iupac Name:pentanoyl chloride
CAS No.:638-29-9
Molecular Weight:120.57736
1. Names and Identifiers
1.1 Name
Cyclopentanecarboxylicacid, 2-amino-5-(1,1-dimethylethyl)-, methyl ester, (1R,2S,5S)-
1.2 Synonyms

(-)-(1R,2S,5S)-2-Amino-5-(1,1-dimethylethyl)cyclopentanecarboxylicacid methyl ester AK455783 AKOS027411403 cyclopentanecarboxylicacid,2-amino-5- -,methylester methyl 2-amino-5-(tert-butyl)cyclopentanecarboxylate methyl 2-amino-5-tert-butylcyclopentane-1-carboxylate

1.3 CAS No.
638-29-9
1.4 CID
61186
1.5 EINECS(EC#)
612-830-6
1.6 Molecular Formula
CSI3 (isomer)
1.7 Inchi
InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
1.8 InChkey
XGISHOFUAFNYQF-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCC(=O)Cl
1.10 Isomers Smiles
CCCCC(=O)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
-90 C
3.2 Boiling Point
584.137°C at 760 mmHg
3.3 Refractive Index
1.419-1.421
4. Safety and Handling
4.1 Risk Statements
R10;R20;R34
4.2 Safety Statements
S26;S36/37/39;S45
4.3 HazardClass
8
4.3 PackingGroup
II
4.4 Transport
UN 2502
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Corrosive to metals, Category 1

Skin corrosion, Category 1A

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H290 May be corrosive to metals

H314 Causes severe skin burns and eye damage

H331 Toxic if inhaled

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P234 Keep only in original packaging.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P390 Absorb spillage to prevent material damage.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P311 Call a POISON CENTER/doctor/\u2026

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P406 Store in a corrosion resistant/...container with a resistant inner liner.

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:120.57736g/mol
  • Molecular Formula:CSI3
  • XLogP3-AA:2.4
  • Exact Mass:120.034193
  • Monoisotopic Mass:120.034193
  • Complexity:61.1
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • 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
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