Cas no 127654-55-1 (5H-Benzocyclononen-5-ol,6,7,8,9,10,11-hexahydro-, (S)- (9CI))
127654-55-1 structure
Product Name:5H-Benzocyclononen-5-ol,6,7,8,9,10,11-hexahydro-, (S)- (9CI)
CAS No:127654-55-1
MF:C13H18O
MW:190.281424045563
CID:164991
PubChem ID:124451
Update Time:2025-04-19
5H-Benzocyclononen-5-ol,6,7,8,9,10,11-hexahydro-, (S)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 5H-Benzocyclononen-5-ol,6,7,8,9,10,11-hexahydro-, (S)- (9CI)
- (6R)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-6-ol
- 1,2-benzocyclononen-3-ol
- (6S)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulen-6-ol
- 5H-Benzocyclononen-5-ol, 6,7,8,9,10,11-hexahydro-, (S)-
- DTXSID00155620
- 127654-55-1
-
- Inchi： 1S/C13H18O/c14-13-9-3-1-2-6-11-7-4-5-8-12(11)10-13/h4-5,7-8,13-14H,1-3,6,9-10H2/t13-/m1/s1
- InChI Key： CMTVEFDHBHPPAB-CYBMUJFWSA-N
- SMILES： O[C@H]1CC2C=CC=CC=2CCCCC1
Computed Properties
- Exact Mass: 190.13584
- Monoisotopic Mass: 190.135765
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 167
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 3.4
- Topological Polar Surface Area: 20.2
Experimental Properties
- Density: 1.02
- Boiling Point: 323.8°C at 760 mmHg
- Flash Point: 125.1°C
- Refractive Index: 1.539
- PSA: 20.23
5H-Benzocyclononen-5-ol,6,7,8,9,10,11-hexahydro-, (S)- (9CI) Related Literature
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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