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HYDRIDE-L - ≥99%, high purity , CAS No.41639-74-1
Basic Description
Specifications & Purity
≥99%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Lactones
Subclass
Gamma butyrolactones
Intermediate Tree Nodes
Not available
Direct Parent
Gamma butyrolactones
Alternative Parents
Benzene and substituted derivatives Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Cyclic alcohol - Tetrahydrofuran - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
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
INCHI
InChI=1S/C18H22O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-17,19-20H,6-7,10-11H2/b9-8+/t13-,14+,15+,16+,17-/m0/s1
InChIKey
PFIFPUGALHSEKD-RKCGEVCRSA-N
Smiles
C1C(C(C2C1OC(=O)C2)C=CC(CCC3=CC=CC=C3)O)O
Isomeric SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](CCC3=CC=CC=C3)O)O
Molecular Weight
302.3649
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
509.2±50.0°C(Predicted)
Molecular Weight
302.400 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
302.152 Da
Monoisotopic Mass
302.152 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
413.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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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