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3-Isopropylphenol - ≥98.0%(GC), high purity , CAS No.618-45-1

COA

Grade & Purity:

≥98%(GC)

Cas Number: 618-45-1
Molecular Weight: 136.19
Beilstein Registry Number: 6505
MDL number: MFCD00002301
PubChem CID: 12059

In stock

Item Number

I136677

Grouped product items
SKU	Size	Availability	Price
I136677-5g	5g	3	$63.90
I136677-25g	25g	2	$224.90
I136677-100g	100g	2	$630.90

Basic Description

Synonyms	D87686 \| Tox21_301558 \| 3-Isopropylphenol \| 3-isopropyl-phenol \| UNII-ERD00478GH \| 1219805-35-2 \| 4-06-00-03214 (Beilstein Handbook Reference) \| BDBM248167 \| EN300-21143 \| 3-iso-Propylphenol-d12 \| Carvacrol derivative, 10 \| Z104492878 \| ISOPROPYLPHENOL, M
Specifications & Purity	≥98%(GC)
Storage Temp	Protected from light
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Cumenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Cumenes
Intermediate Tree Nodes	Not available
Direct Parent	Cumenes
Alternative Parents	Phenylpropanes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Cumene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
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

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	3-propan-2-ylphenol
INCHI	InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKey	VLJSLTNSFSOYQR-UHFFFAOYSA-N
Smiles	CC(C)C1=CC(=CC=C1)O
Isomeric SMILES	CC(C)C1=CC(=CC=C1)O
RTECS	SL5800000
Molecular Weight	136.19
Beilstein	6505
Reaxy-Rn	2040880
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040880&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
J2429569	Certificate of Analysis	Jul 03, 2024	I136677
I2203311	Certificate of Analysis	Jun 04, 2024	I136677
I2203312	Certificate of Analysis	Jun 04, 2024	I136677
I2203313	Certificate of Analysis	Jun 04, 2024	I136677
K2126504	Certificate of Analysis	Sep 20, 2023	I136677
K2126508	Certificate of Analysis	Sep 20, 2023	I136677

Chemical and Physical Properties

Solubility	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Very Slightly)
Sensitivity	Light sensitive
Molecular Weight	136.190 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	136.089 Da
Monoisotopic Mass	136.089 Da
Topological Polar Surface Area	20.200 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	98.900
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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