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2-((((1S，2R，5S)-2-Isopropyl-5-methylcyclohexyl)oxy)carbonyl)benzoic acid - ≥95%, high purity , CAS No.53623-42-0

COA

Grade & Purity:

≥95%

Cas Number: 53623-42-0
Molecular Weight: 304.38
PubChem CID: 10953367

In stock

Item Number

I725271

Grouped product items
SKU	Size	Availability	Price
I725271-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$193.90
I725271-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$773.90
I725271-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,508.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Prenol lipids
    - Subclass Monoterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Aromatic monoterpenoids
Alternative Parents	Monocyclic monoterpenoids Menthane monoterpenoids Benzoic acid esters Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aromatic monoterpenoid - Benzoate ester - Monocyclic monoterpenoid - P-menthane monoterpenoid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
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-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
INCHI	InChI=1S/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/t12-,13+,16-/m0/s1
InChIKey	LJFJPDHXAWVDSA-ZENOOKHLSA-N
Smiles	CC1CCC(C(C1)OC(=O)C2=CC=CC=C2C(=O)O)C(C)C
Isomeric SMILES	C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C2=CC=CC=C2C(=O)O)C(C)C
PubChem CID	10953367
Molecular Weight	304.38

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	304.400 g/mol
XLogP3	4.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	304.167 Da
Monoisotopic Mass	304.167 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	404.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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