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2-Methyl-1-phenyl-2-butanol - >98.0%(GC), high purity , CAS No.772-46-3
Basic Description
Synonyms
MFCD01708473 | Benzeneethanol,a-ethyl-a-methyl- | BS-22929 | NSC404644 | NSC-404644 | 2-Methyl-1-phenylbutan-2-ol | NSC 404644 | 2-methyl-1-phenyl-2-butanol | DTXSID501032956 | M2010 | AKOS009997271 | alpha-Ethyl-alpha-methylphenethyl alcohol | EINECS 212
Specifications & Purity
≥98%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylpropanes
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanes
Alternative Parents
Tertiary alcohols Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylpropane - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488187236
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488187236
IUPAC Name
2-methyl-1-phenylbutan-2-ol
INCHI
InChI=1S/C11H16O/c1-3-11(2,12)9-10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKey
FTZBYXCNXOPJEL-UHFFFAOYSA-N
Smiles
CCC(C)(CC1=CC=CC=C1)O
Isomeric SMILES
CCC(C)(CC1=CC=CC=C1)O
RTECS
SG8280000
Molecular Weight
164.25
Beilstein
6(3)1958
Reaxy-Rn
2242980
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2242980&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.52
Boil Point(°C)
61°C/0.6mmHg(lit.)
Molecular Weight
164.240 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
3
Exact Mass
164.12 Da
Monoisotopic Mass
164.12 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
127.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2315805