(4-ISOPROPYL-BENZYL)(TETRAHYDROFURAN-2-YL-METHYL)AMINE
- Iupac Name：1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine
- CAS No.: 436096-82-1
- Molecular Weight：233.355
- Modify Date.: 2023-03-06 16:45
1. Names and Identifiers
- 1.1 Name
- (4-ISOPROPYL-BENZYL)(TETRAHYDROFURAN-2-YL-METHYL)AMINE
- 1.2 Synonyms
(4-ISOPROPYL-BENZYL)(TETRAHYDROFURAN-2-YL-METHYL)AMINE (4-Isopropylphenyl)-N-[(2S)-tetrahydro-2-furanylmethyl]methanaminium 1-(4-ISOPROPYLPHENYL)-N-(TETRAHYDROFURAN-2-YLMETHYL)METHANAMINE 1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine 2-Furanmethanamine, tetrahydro-N-[[4-(1-methylethyl)phenyl]methyl]- 2-Furanmethanaminium, tetrahydro-N-[[4-(1-methylethyl)phenyl]methyl]-, (2S)- Tetrahydro-N-[[4-(1-methylethyl)phenyl]methyl]-2-furanmethanamine ZERENEX E/6028036
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- 1.3 CAS No.
- 436096-82-1
- 1.4 CID
- 3150965
- 1.5 Molecular Formula
- C15H23NO (isomer)
- 1.6 Inchi
- InChI=1S/C15H23NO/c1-12(2)14-7-5-13(6-8-14)10-16-11-15-4-3-9-17-15/h5-8,12,15-16H,3-4,9-11H2,1-2H3
- 1.7 InChIkey
- MOLBNKNCTMSTFQ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)C1=CC=C(C=C1)CNCC2CCCO2
- 1.9 Isomers Smiles
- CC(C)C1=CC=C(C=C1)CNCC2CCCO2
2. Properties
- 2.1 Boiling point
- 336°Cat760mmHg
- 2.1 Flash Point
- 142.6°C
- 2.1 Precise Quality
- 233.17800
- 2.1 PSA
- 21.26000
- 2.1 logP
- 3.46950
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Hazard Class
- IRRITANT
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
5. Computational chemical data
- Molecular Weight: 233.355g/mol
- Molecular Formula: C15H23NO
- Compound Is Canonicalized: True
- XLogP3-AA: 2.8
- Exact Mass: 233.177964357
- Monoisotopic Mass: 233.177964357
- Complexity: 209
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 21.3
- Heavy Atom Count: 17
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceByIAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAHgAQAAAADRThmAYyAILABACAAiBCAACCAAAgAAAIiIAIBIgKICKAkRGHIAhkkACYiAeQkMIOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
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