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3-hydroxybakuchiol - 98%, high purity , CAS No.178765-54-3
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Monoterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Aromatic monoterpenoids
Alternative Parents
Monocyclic monoterpenoids Styrenes Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Monocyclic monoterpenoid - Aromatic monoterpenoid - Styrene - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
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
IUPAC Name
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol
INCHI
InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1
InChIKey
ZHKCOGVKHHAUBK-NCUBBLFSSA-N
Smiles
CC(=CCCC(C)(C=C)C=CC1=CC(=C(C=C1)O)O)C
Isomeric SMILES
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC(=C(C=C1)O)O)C
PubChem CID
56833075
MeSH Entry Terms
3-hydroxybakuchiol;3-OHbk
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
272.400 g/mol
XLogP3
5.800
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
6
Exact Mass
272.178 Da
Monoisotopic Mass
272.178 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
366.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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