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Cyclobutanemethanol,2,2-dimethyl-3-(1-methylethylidene)-, (1R)- structure
Cyclobutanemethanol,2,2-dimethyl-3-(1-methylethylidene)-, (1R)- structure

Cyclobutanemethanol,2,2-dimethyl-3-(1-methylethylidene)-, (1R)-

Iupac Name:(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CAS No.:59-92-7
Molecular Weight:197.19
1. Names and Identifiers
1.1 Name
Cyclobutanemethanol,2,2-dimethyl-3-(1-methylethylidene)-, (1R)-
1.2 Synonyms

(R)-(-)-Maconelliol (R)-Maconelliol

1.3 CAS No.
59-92-7
1.4 CID
6047
1.5 Molecular Formula
C8H11CLO2 (isomer)
1.6 Inchi
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
1.7 InChkey
WTDRDQBEARUVNC-LURJTMIESA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)N)O)O
1.9 Isomers Smiles
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
295℃
3.2 Refractive Index
-12 ° (C=5, 1mol/L HCl)
3.3 Alpha
-11.7 o (C=5.3, 1N HCL)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S24/25
4.3 Transport
OTH
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H361 Suspected of damaging fertility or the unborn child

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.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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:197.19g/mol
  • Molecular Formula:C8H11CLO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.7
  • Exact Mass:197.069
  • Monoisotopic Mass:197.069
  • Complexity:209
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:14
  • 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: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCI AiDSCAACAAAgIAAIiIGGiIgLJjKCkROAcAEk0BEJmAeY2LGOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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