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Home> Hot Product Listed 2   > 2,3,3,4-Tetramethylcyclobutanone
129938-20-1 structure

2,3,3,4-Tetramethylcyclobutanone

Iupac Name:(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride
CAS No.:129938-20-1
Molecular Weight:341.879
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1
InChkey
IHWDIQRWYNMKFM-BDQAORGHSA-N
Canonical Smiles
CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.Cl
Isomers Smiles
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.Cl
Properties
Melting Point
175-1790C
Vapour
1.27E-09mmHg at 25°C
Alpha
D +135.78° (c = 2.18 in methanol)
Safety and Handling
Risk Statements
22-36-50/53
Safety Statements
36-60-61
Hazard Note
H302; H319; H413
Transport
UN 3077 9 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

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

H413 May cause long lasting harmful effects to aquatic life

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.

P273 Avoid release to the environment.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:341.879g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:341.155
  • Monoisotopic Mass:341.155
  • Complexity:337
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:12.5A^2
  • Heavy Atom Count:24
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB6IAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAAAAAADCzhmAYyBsMABACA AiBCAACCCAAgIAAIiAAODIgMJiKEsRuGOCjmwBEIqAeQwLAOgAABAAAYAAAAAAIAADAAAAAAAAAA AA==
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