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4-nitro-3-hexanol - ≥98%, high purity , CAS No.5342-71-2

COA

Grade & Purity:

≥98%

Cas Number: 5342-71-2
Molecular Weight: 147.17
PubChem CID: 220638

In stock

Item Number

N770458

Grouped product items
SKU	Size	Availability	Price	Qty
N770458-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$225.90
N770458-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$715.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic 1,3-dipolar compounds
  - Class Allyl-type 1,3-dipolar organic compounds
    - Subclass Organic nitro compounds

Kingdom	Organic compounds
Superclass	Organic 1,3-dipolar compounds
Class	Allyl-type 1,3-dipolar organic compounds
Subclass	Organic nitro compounds
Intermediate Tree Nodes	Not available
Direct Parent	C-nitro compounds
Alternative Parents	Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary alcohol - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
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

INCHI	InChI=1S/C6H13NO3/c1-3-5(7(9)10)6(8)4-2/h5-6,8H,3-4H2,1-2H3
InChIKey	XIXNQTGGBNDDMJ-UHFFFAOYSA-N
Smiles	CCC(C(CC)O)[N+](=O)[O-]
Isomeric SMILES	CCC(C(CC)O)[N+](=O)[O-]
Molecular Weight	147.17

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	147.170 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	147.09 Da
Monoisotopic Mass	147.09 Da
Topological Polar Surface Area	66.100 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	110.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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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