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(1S,5R)-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one - 99%, high purity , CAS No.96847-53-9

COA

Grade & Purity:

≥99%

Cas Number: 96847-53-9
Molecular Weight: 174.19
PubChem CID: 10910062

In stock

Item Number

S305042

Grouped product items
SKU	Size	Availability	Price
S305042-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$18.90
S305042-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$53.90
S305042-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$172.90
S305042-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$622.90

Basic Description

Synonyms	(1S,5R)-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one \| 96847-53-9 \| (1S,5R)-1-Phenyl-3-oxa-bicyclo[3.1.0]hexan-2-one \| (1S,5R)-rel-1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one \| SCHEMBL2116916 \| 3-Oxabicyclo[3.1.0]hexan-2-one, 1-phenyl-, (1S,5R)- \| WZGFIZUMKYUMRN-GXSJLCMTSA-N \|
Specifications & Purity	≥99%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Lactones
    - Subclass Delta valerolactones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Lactones
Subclass	Delta valerolactones
Intermediate Tree Nodes	Not available
Direct Parent	Delta valerolactones
Alternative Parents	Oxanes Gamma butyrolactones Benzene and substituted derivatives Oxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Delta valerolactone - Delta_valerolactone - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Oxane - Oxolane - Carboxylic acid ester - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(1S,5R)-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
INCHI	InChI=1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-,11+/m0/s1
InChIKey	WZGFIZUMKYUMRN-GXSJLCMTSA-N
Smiles	C1C2C1(C(=O)OC2)C3=CC=CC=C3
Isomeric SMILES	C1[C@@H]2[C@]1(C(=O)OC2)C3=CC=CC=C3
PubChem CID	10910062
Molecular Weight	174.19

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	174.200 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	174.068 Da
Monoisotopic Mass	174.068 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	242.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
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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