Canonical Smiles	CC(C)OCCC#N
IUPAC Name	3-propan-2-yloxypropanenitrile
InChIKey	BMSYXLRQGIFLFO-UHFFFAOYSA-N
INCHI	1S/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3
Isomeric SMILES	CC(C)OCCC#N
Molecular Weight	113.161
Reaxy-Rn	1739825
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739825&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

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🔬 Specification Sheet

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic nitrogen compounds
  - Class Organonitrogen compounds
    - Subclass Organic cyanides

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Organic cyanides
Intermediate Tree Nodes	Not available
Direct Parent	Nitriles
Alternative Parents	Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Nitrile - Carbonitrile - Ether - Dialkyl ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
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

3D Structure

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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

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

Analytical Chart:

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1 results found

Lot Number	Certificate Type	Date	Item
H1927059	Certificate of Analysis	Jun 23, 2022	I165912

Chemical and Physical Properties

Refractive Index	1.4089 (589.3 nm 20
Flash Point(°F)	75.1±13.7 ℃
Flash Point(°C)	75.1±13.7 ℃
Boil Point(°C)	179℃
Molecular Weight	113.160 g/mol
XLogP3	0.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	113.084 Da
Monoisotopic Mass	113.084 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	89.900
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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