Thymol Impurity 2

CAT: 1299-RM-T251302-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T251302-02Size:25 mg

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CAS Number

40625-96-5

Synonyms

2,4-diisopropyl-5-methylphenol

Molecular Formula

C13H20O

Molecular Weight

192.3

Target Alternative Name

Thymol

Product Name Synonym

2,4-diisopropyl-5-methylphenol

Chemical Information

4,6-Diisopropyl-m-cresol

2,4-Diisopropyl-5-methylphenol is a monoterpenoid.

CAS Number	40625-96-5
PubChem CID	527839
IUPAC Name	5-methyl-2,4-di(propan-2-yl)phenol
Molecular Formula	C13H20O
Molecular Weight	192.30
XLogP	4.2
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	174

SMILES

CC1=CC(=C(C=C1C(C)C)C(C)C)O

InChI

InChI=1S/C13H20O/c1-8(2)11-7-12(9(3)4)13(14)6-10(11)5/h6-9,14H,1-5H3

InChIKey

NNSNIMZGXLISCO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 40625-96-5

CID: 527839

Formula: C13H20O

MW: 192.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.30
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	192.151415257
Monoisotopic Mass	192.151415257
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	174
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
166813-01	Thymol