2- (Octan-3-yl) phenol

CAT: 0127-OR1058806-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1058806-01Size:100 mg

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CAS Number

17404-44-3

MDL Number

MFCD24713842

Purity

97%

Smiles

OC1=CC=CC=C1C(CC)CCCCC

Chemical Information

2-(Octan-3-yl)phenol

CAS Number	17404-44-3
PubChem CID	86563
IUPAC Name	2-octan-3-ylphenol
Molecular Formula	C14H22O
Molecular Weight	206.32
XLogP	5.6
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Heavy Atom Count	15
Formal Charge	0
Complexity	155

SMILES

CCCCCC(CC)C1=CC=CC=C1O

InChI

InChI=1S/C14H22O/c1-3-5-6-9-12(4-2)13-10-7-8-11-14(13)15/h7-8,10-12,15H,3-6,9H2,1-2H3

InChIKey

WBQRXJLVMAWCMN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17404-44-3

CID: 86563

Formula: C14H22O

MW: 206.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.32
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	206.167065321
Monoisotopic Mass	206.167065321
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	155
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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