T6778855

Iupac Name：6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,
6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

CAS No.: 472-61-7

Molecular Weight：596.83848

Modify Date.: 2022-03-06 01:43

Request For Quotation

1. Names and Identifiers

1.1 Name: T6778855
1.2 Synonyms: 4-(2-cyclohexylpyrrolidine-1-carbonyl)-1-(2-nitrophenyl)piperidine MCULE-1703080733 MOLPORT-009-088-008 Z738147206

1.3 CAS No.: 472-61-7

1.4 CID: 5281224

1.5 Molecular Formula: C₁₇H₁₆ClN₃O₂S₂ (isomer)

1.6 Inchi: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

1.7 InChkey: MQZIGYBFDRPAKN-UWFIBFSHSA-N

1.8 Canonical Smiles: CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C

1.9 Isomers Smiles: CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C

2. Properties

3.1 Melting point: 215-216℃

3.1 Refractive index: 1.595

3.1 Vapour pressure: 1.14E-27mmHg at 25°C

3.1 Precise Quality: 596.38700

3.1 PSA: 74.60000

3.1 logP: 8.90540

3. Safety and Handling

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

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

View all

5. Computational chemical data

Molecular Weight: 596.83848g/mol
Molecular Formula: C_₁₇H_₁₆ClN_₃O_₂S_₂
Compound Is Canonicalized: True
XLogP3-AA: 10.3
Exact Mass: 596.38656014
Monoisotopic Mass: 596.38656014
Complexity: 1340
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 74.6
Heavy Atom Count: 44
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 9
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgIEBIAAQAAQAAEwAAIgQOIiMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Question & Answer

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