1-Phenylhexane

CAT: 0127-OR1026847-02Size: 25 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1026847-02Size:25 mL

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CAS Number

1077-16-3

Synonyms

Hexylbenzene

Purity

98%

Smiles

CCCCCCC1=CC=CC=C1

Chemical Information

Hexylbenzene

Hexylbenzene is a member of benzenes.

CAS Number	1077-16-3
PubChem CID	14109
IUPAC Name	hexylbenzene
Molecular Formula	C12H18
Molecular Weight	162.27
XLogP	5.5
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	90

SMILES

CCCCCCC1=CC=CC=C1

InChI

InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

InChIKey

LTEQMZWBSYACLV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1077-16-3

CID: 14109

Formula: C12H18

MW: 162.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.27
XLogP3	5.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Exact Mass	162.140850574
Monoisotopic Mass	162.140850574
Topological Polar Surface Area	0 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	90.2
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

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