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Home> Hot Product Listed 3   > 3-methylhexane-2,4-dione
71675-87-1 structure

3-methylhexane-2,4-dione

Iupac Name:4-amino-5-ethylsulfonyl-2-methoxybenzoic acid
CAS No.:71675-87-1
Molecular Weight:259.276
Molecular Formula:C7H3CLF12 (isomer)
Names and Identifiers
Synonyms

2,4-Hexanedione, 3-methyl- 3-methyl-2,4-hexanedione AC1LBMXG AC1Q5C94 ai3-19256 AKOS004907932 CAVUEALRYKNYRW-UHFFFAOYSA-N DTXSID4021630 SCHEMBL1741617

Inchi
InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
InChkey
OJVNCXHGGYYOPH-UHFFFAOYSA-N
Canonical Smiles
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N
Properties
Melting Point
82-85°C
Boiling Point
23.599°C at 760 mmHg
Refractive Index
1.568
Flash Point
205.5°C
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
CHINOIN Pharmaceutical and Chemical Works Private Co. Ltd. 2017
LABORATORIOS ESPINOS Y BOFILL S.A 2014
sanofi chimie 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:259.276g/mol
  • Molecular Formula:C7H3CLF12
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:259.051
  • Monoisotopic Mass:259.051
  • Complexity:375
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:115A^2
  • Heavy Atom Count:17
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADAyF2AKyz4BABgqI AiTSSHDCCAAkKhAAiB0GbMgMJzaktJuAcWBn8Bko+YeY2SGeCIAAggAIAQARAAEEABACAAAAAAAA AA==
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