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Isobutyl formate - Standard for GC, high purity , CAS No.542-55-2

COA

Grade & Purity:

Standard for GC

Cas Number: 542-55-2
Molecular Weight: 102.13
Beilstein Registry Number: 2,21
EC Number: 208-818-1
MDL number: MFCD00003293
PubChem CID: 10957

In stock

Item Number

I105923

Grouped product items
SKU	Size	Availability	Price	Qty
I105923-5ml	5ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$32.90

Basic Description

Synonyms	FEMA 2197 \| EINECS 208-818-1 \| WLN: VHO1Y1&1 \| FT-0627357 \| ISOBUTYL FORMATE \| Formic acid, isobutyl ester \| ISOBUTYL FORMATE [MI] \| Isobutyl formate [UN2393] [Flammable liquid] \| Isobutyl formate, 97% \| MFCD00003293 \| AKOS015903490 \| Isobutyl formate [U
Specifications & Purity	Standard for GC
Shipped In	Normal
Grade	Standard for GC

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Carboxylic acid derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
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	2-methylpropyl formate
INCHI	InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
InChIKey	AVMSWPWPYJVYKY-UHFFFAOYSA-N
Smiles	CC(C)COC=O
Isomeric SMILES	CC(C)COC=O
WGK Germany	2
RTECS	LQ8650000
UN Number	2393
Packing Group	II
Molecular Weight	102.13
Beilstein	2,21
Reaxy-Rn	1738888
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1738888&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Solubility	Slightly soluble in water, miscible with alcohol, ether, benzene, and petroleum ether.
Refractive Index	1.39
Flash Point(°F)	50°F
Flash Point(°C)	10℃
Boil Point(°C)	98°C
Melt Point(°C)	-96°C
Molecular Weight	102.130 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	102.068 Da
Monoisotopic Mass	102.068 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	50.000
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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