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

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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

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5. Computational chemical data

Molecular Weight：536.87264g/mol
Molecular Formula：C_₉H_₁₄ClNO_₂
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

Does beta-carotene contain complexed metal cations? Dec 12 2021
No, beta-carotene does not contain complexed metal ions. Its color derives from having a conjugated chain of double-bonded carbon atoms.
Why is absorption spectrum of beta-carotene different from Zeaxanthin? Oct 28 2021
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...
Benefits and Side Effects of Beta-Carotene Feb 20 2021
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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