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1，1-dimethoxy-3-nitropropane , CAS No.72447-81-5

COA

Cas Number: 72447-81-5
Molecular Weight: 149.15
PubChem CID: 4913072

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Item Number

D709370

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SKU	Size	Availability	Price	Qty
D709370-2g	2g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$5,787.90

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	Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - 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

IUPAC Name	1,1-dimethoxy-3-nitropropane
INCHI	InChI=1S/C5H11NO4/c1-9-5(10-2)3-4-6(7)8/h5H,3-4H2,1-2H3
InChIKey	MOKDVDXMMSCFHC-UHFFFAOYSA-N
Smiles	COC(CC[N+](=O)[O-])OC
Isomeric SMILES	COC(CC[N+](=O)[O-])OC
PubChem CID	4913072
Molecular Weight	149.15

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	149.150 g/mol
XLogP3	0.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	149.069 Da
Monoisotopic Mass	149.069 Da
Topological Polar Surface Area	64.300 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	96.300
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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