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Home> Hot Product Listed B   > BIONET1_001542
112-80-1 structure

BIONET1_001542

Iupac Name:(Z)-octadec-9-enoic acid
CAS No.:112-80-1
Molecular Weight:282.468
Molecular Formula:C25H24O5 (isomer)
Names and Identifiers
Synonyms

2-((4-chlorobenzyl)sulfanyl)-5-(3-(trifluoromethyl)phenyl)pyrimidine 2-[(4-chlorophenyl)methylsulfanyl]-5-[3-(trifluoromethyl)phenyl]pyrimidine 2-{[(4-chlorophenyl)methyl]sulfanyl}-5-[3-(trifluoromethyl)phenyl]pyrimidine 4-chlorobenzyl 5-[3-(trifluoromethyl)phenyl]-2-pyrimidinyl sulfide 8J-518S AC1MZFS4 AKOS005102917 HMS572J04 KS-00003EGY MCULE-4568991340 MOLPORT-002-880-025 ZINC3134280

Inchi
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChkey
ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)O
Isomers Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)O
Properties
Melting Point
13℃
Refractive Index
1.4585-1.4605
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Hazard Note
H315
Transport
UN 1198 3/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 112-80-1 EC: BIONET1_001542 ·ECHA C&L Inventory for CAS: CAS: 112-80-1 EC: BIONET1_001542
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

Computational chemical data
  • Molecular Weight:282.468g/mol
  • Molecular Formula:C25H24O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.5
  • Exact Mass:282.256
  • Monoisotopic Mass:282.256
  • Complexity:234
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCI ACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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