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n-Butanol - ACS, ≥99.4%, high purity , CAS No.71-36-3
Basic Description
Synonyms
1-butanol (butyl alcohol) | 1-Butanol, ACS reagent, >=99.4% | CCS 203 | n-Butanol, Butan-1-ol, 1-Butanol | n-Butan-1-ol | BIDD:ER0611 | n-Propyl carbinol | Alcool butylique | CAS-71-36-3 | n Butanol | NCGC00090961-02 | NSC 62782 | WB09NY83YA | UNII-WB09NY
Specifications & Purity
ACS, ≥99.4%
Storage Temp
Desiccated
Shipped In
Normal
Grade
ACS
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Alcohols and polyols
Intermediate Tree Nodes
Not available
Direct Parent
Primary alcohols
Alternative Parents
Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
External Descriptors
a primary alcohol
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
butan-1-ol
INCHI
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey
LRHPLDYGYMQRHN-UHFFFAOYSA-N
Smiles
CCCCO
Isomeric SMILES
CCCCO
WGK Germany
1
RTECS
EO1400000
UN Number
1120
Packing Group
II
Molecular Weight
74.12
Beilstein
969148
Reaxy-Rn
969148
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969148&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.3993
Flash Point(°F)
95 °F
Flash Point(°C)
36-38℃
Boil Point(°C)
116-118°C
Melt Point(°C)
-90°C
Molecular Weight
74.120 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
74.0732 Da
Monoisotopic Mass
74.0732 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
5
Formal Charge
0
Complexity
13.100
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
Citations of This Product
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636 Citations
B2506190
