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3-Hydroxy-2，2-dimethyl-1-(1-methylethyl)propyl isobutyrate - ≥95%, high purity , CAS No.18491-15-1

COA

Grade & Purity:

≥95%

Cas Number: 18491-15-1
Molecular Weight: 216.3172
MDL number: MFCD17007854
PubChem CID: 86755

In stock

Item Number

H769391

Grouped product items
SKU	Size	Availability	Price	Qty
H769391-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$13,866.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

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 Primary alcohols 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 - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - 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

INCHI	InChI=1S/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
InChIKey	OMIPYZUJVKWOLI-UHFFFAOYSA-N
Smiles	CC(C)C(C(C)(C)CO)OC(=O)C(C)C
Isomeric SMILES	CC(C)C(C(C)(C)CO)OC(=O)C(C)C
Molecular Weight	216.3172

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	71-72°C at 0.4 mmHg
Molecular Weight	216.320 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	216.173 Da
Monoisotopic Mass	216.173 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	207.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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