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T6838225 structure
T6838225 structure

T6838225

Iupac Name:1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CAS No.:7235-40-7
Molecular Weight:536.87264
1. Names and Identifiers
1.1 Name
T6838225
1.2 Synonyms

2-[4-(8-methoxy-2-oxo-2h-chromen-3-yl)-1,3-thiazol-2-yl]-n,n-dimethylacetamide 2-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-n,n-dimethylacetamide MCULE-3145793931 MOLPORT-009-589-099 Z1015260280 ZINC58310333

1.3 CAS No.
7235-40-7
1.4 CID
5280489
1.5 Molecular Formula
C9H14ClNO2 (isomer)
1.6 Inchi
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
1.7 InChkey
OENHQHLEOONYIE-JLTXGRSLSA-N
1.8 Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
1.9 Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
2. Properties
3.1 Melting point
178-179℃
3.1 Refractive index
1.565
3.1 Vapour pressure
1.8X10-11 mm Hg at 25 deg C (est)
3.1 Precise Quality
536.43800
3.1 PSA
0.00000
3.1 logP
12.60580
3. Safety and Handling
4.1 Symbol
;
4.1 Risk Statements
R44
4.1 Safety Statements
S7;S15;S18
4.1 Packing Group
II; III
4.1 Hazard Class
4.1
4.1 RIDADR
250mg/can
4.1 WGK Germany
1
4.1 RTECS
FI0329500
4. 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

5. Computational chemical data
  • Molecular Weight:536.87264g/mol
  • Molecular Formula:C9H14ClNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:536.438201786
  • Monoisotopic Mass:536.438201786
  • Complexity:1120
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:9
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • No, beta-carotene does not contain complexed metal ions. Its color derives from having a conjugated chain of double-bonded carbon atoms.
  • Here are the molecular structures of beta-carotene and zeaxanthin These molecules only differ in the OH groups and the conjugated backbone length is exactly the same. I read that the absorption spectrum of a molecule is decided by the conjugation length. How is it then, that the absorption spectrum...
  • β-Carotene is an organic, strongly colored red-orange pigment abundant in plants and fruits. The name β-Carotene comes from the Greek "beta" and Latin "carota" (carrot). It is a kind of yellow/orange pigment that gives vegetables and fruits their rich colors. H. Wachen...
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