Cas no 30607-37-5 (Phenol, methyloctyl-(9CI))
Phenol, methyloctyl-(9CI) structure
Product Name:Phenol, methyloctyl-(9CI)
CAS No:30607-37-5
MF:C15H24O
MW:220.350464820862
CID:305810
PubChem ID:21540759
Update Time:2024-02-29
Phenol, methyloctyl-(9CI) Chemical and Physical Properties
Names and Identifiers
-
- Phenol, methyloctyl-(9CI)
- 3-methyl-2-octylphenol
- 2-(1-methyloctyl)phenol
- Methyloctylphenol
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- Inchi： 1S/C15H24O/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)16/h9-10,12,16H,3-8,11H2,1-2H3
- InChI Key： DQOAJBWKJNRERL-UHFFFAOYSA-N
- SMILES： C1(O)=CC=CC(C)=C1CCCCCCCC
Computed Properties
- Exact Mass: 220.18282
- Monoisotopic Mass: 220.183
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 16
- Rotatable Bond Count: 7
- Complexity: 167
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 20.2A^2
- XLogP3: 6
Experimental Properties
- Density: 0.929
- Boiling Point: 313.4°C at 760 mmHg
- Flash Point: 160.3°C
- Refractive Index: 1.503
- PSA: 20.23
Phenol, methyloctyl-(9CI) Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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4. Exclusive enantioselective recognition of glucopyranosides by inherently chiral hemicryptophanes?Olivier Perraud,Alexandre Martinez,Jean-Pierre Dutasta Chem. Commun., 2011,47, 5861-5863
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