9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine structure

3D Mol Similar

9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine

Iupac Name：6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde

CAS No.: 115662-09-4

Molecular Weight：273.37002

Modify Date.: 2022-11-25 13:35

Request For Quotation

1. Names and Identifiers

1.1 Name: 9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine
1.2 Synonyms: 1,1,7,7-Tetramethyl-8-hydroxy-9-formyljulolidine 2,3,6,7-Tetrahydro-8-hydroxy-1,1,7,7-tetramethyl-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde 8-Hydroxy-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydro-pyrido[3,2,1-ij]quinoline-9-carbaldehyde 8-HYDROXY-1,1,7,7-TETRAMETHYL-2,3,6,7-TETRAHYDRO-1H,5H-PYRIDO[3,2,1-IJ]QUINOLINE-9-CARBOXALDEHYDE 8-HYDROXY-1,1,7,7-TETRAMETHYLJULOLIDINE-9-CARBOXALDEHYDE 9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine 9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine2,3,6,7-Tetrahydro-8-hydroxy-1,1,7,7-tetramethyl-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde

1.3 CAS No.: 115662-09-4

1.4 CID: 737089

1.5 Molecular Formula: C17H23NO2 (isomer)

1.6 Inchi: InChI=1S/C17H23NO2/c1-16(2)5-7-18-8-6-17(3,4)13-14(18)12(16)9-11(10-19)15(13)20/h9-10,20H,5-8H2,1-4H3

1.7 InChkey: ZBVWJSQPIHQKQJ-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1(CCN2CCC(C3=C(C(=CC1=C32)C=O)O)(C)C)C

1.9 Isomers Smiles: CC1(CCN2CCC(C3=C(C(=CC1=C32)C=O)O)(C)C)C

2. Properties

2.1 Density: 1.17

2.1 Melting point: 74-77℃

2.1 Boiling point: 387.2°Cat760mmHg

2.1 Refractive index: 1.596

2.1 Flash Point: 187.9°C

2.1 Precise Quality: 273.17300

2.1 PSA: 40.54000

2.1 logP: 3.43870

2.1 Appearance: Light green crystals

2.2 Chemical Properties: Light Green Crystals 9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine Preparation Products And Raw materials Raw materials

2.3 Color/Form: Light-green to Brown Solid

2.4 pKa: 9.50±0.60(Predicted)

3. Safety and Handling

3.1 Safety Statements: S24/25

3.1 Safety: Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.

3.2 Specification: 1H,5H-Benzo[ij]quinolizine-9-carboxaldehyde,2,3,6,7-tetrahydro-8-hydroxy-1,1,7,7-tetramethyl- , its cas register number is 115662-09-4. It also can be called 9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine ; and 8-Hydroxy-1,1,7,7-tetramethyljulolidine-9-carboxaldehyde .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

115662-09-4Total: 2 Synthesis Route

115704-83-1 42 Suppliers

115662-09-4 45 Suppliers

Literatures:
US4736032 A1, ;
Yield: ~88%

115704-83-1 42 Suppliers

68-12-2 6 Suppliers

115662-09-4 45 Suppliers

Literatures:
Molecular Crystals and Liquid Crystals, , vol. 491, p. 152 - 163
Yield: ~95%

7. Precursor and Product

precursor:

68-12-2

115704-83-1

8. Other Information

8.0 Chemical Properties: Light Green Crystals

9. Computational chemical data

Molecular Weight: 273.37002g/mol
Molecular Formula: C₁₇H₂₃NO₂
Compound Is Canonicalized: True
XLogP3-AA: 4.2
Exact Mass: 273.172878976
Monoisotopic Mass: 273.172878976
Complexity: 404
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 40.5
Heavy Atom Count: 20
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: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxAAAAHgAACAAADgzhmAYyxoMAAgCIAixSwACCAAAlIAAAiAEMTMgIJjbClZOEcUhm4BnI2YeY2fOfqAACAgAKAABQAAQEABQAAAAAAAAAAA==