Ibuprofen-d3 alcohol

CAT: 0926-UWC97983-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-UWC97983-01Size:1 mg

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CAS Number

1794979-83-1

Smiles

CC (C) CC1=CC=C (C=C1) C (C) CO

Molecular Formula

C13H20O

Molecular Weight

195.32 g/mol

Controlled

Chemical Information

Ibuprofen-d3 Alcohol

CAS Number	1794979-83-1
PubChem CID	71749439
IUPAC Name	3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propan-1-ol
Molecular Formula	C13H20O
Molecular Weight	195.32
XLogP	3.4
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	145

SMILES

[2H]C([2H])([2H])C(CO)C1=CC=C(C=C1)CC(C)C

InChI

InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3/i3D3

InChIKey

IZXWIWYERZDWOA-HPRDVNIFSA-N

Chemical Structure

2D Structure

CAS: 1794979-83-1

CID: 71749439

Formula: C13H20O

MW: 195.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	195.32
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	195.170245495
Monoisotopic Mass	195.170245495
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	145
Isotope Atom Count	3
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

Catalog	Name
TRC-I140047-1MG	Ibuprofen-d3 Alcohol
280381-01	Ibuprofen alcohol
HY-131261R	Ibuprofen alcohol (Standard)
HY-W109812S-01	Sinapyl alcohol-d3
CS-O-03229	Mebeverine Alcohol-d3
MBS6069960-01	2-Bromoveratryl-d3 Alcohol
HY-166886S	BEA 2180 alcohol-d3
AR-T06273-01	Homovanillyl Alcohol-13C-d3
TRC-L472917-5MG	rac trans-Loxoprofen-d3 Alcohol
166223	Rac cis-Loxoprofen-d3 Alcohol