Heptanophenone

CAT: 0127-OR1026992-05Size: 2.5 KgDry Ice: NoHazardous: No

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CAT#:0127-OR1026992-05Size:2.5 Kg

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CAS Number

1671-75-6

Synonyms

1-phenylheptan-1-one

Purity

98%

Smiles

CCCCCCC(=O)C1=CC=CC=C1

Chemical Information

Heptanophenone

Heptanophenone is an aromatic ketone.

CAS Number	1671-75-6
PubChem CID	74282
IUPAC Name	1-phenylheptan-1-one
Molecular Formula	C13H18O
Molecular Weight	190.28
XLogP	4.1
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Heavy Atom Count	14
Formal Charge	0
Complexity	157

SMILES

CCCCCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChIKey

UXMQORVHJMUQFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1671-75-6

CID: 74282

Formula: C13H18O

MW: 190.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.28
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	190.135765193
Monoisotopic Mass	190.135765193
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	157
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
sc-228275	Heptanophenone
sc-481861	4-Hydroxy-n-heptanophenone
T32061-01	Heptanophenone, 7- (4-amino-2-methoxyphenoxy) -
MBS5781644	Heptanophenone, 7-(4-amino-2-methoxyphenoxy)-