Propofol Impurity 7

CAT: 1596-AR-P33013-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-P33013-02Size:25 Units

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

161070-01-5

Synonyms

4-isopropoxy-3-isopropylbenzoic acid

Molecular Formula

C13H18O3

Molecular Weight

222.28

API Name

Propofol

Chemical Information

4-Isopropoxy-3-isopropylbenzoic acid

CAS Number	161070-01-5
PubChem CID	19079873
IUPAC Name	3-propan-2-yl-4-propan-2-yloxybenzoic acid
Molecular Formula	C13H18O3
Molecular Weight	222.28
XLogP	3.3
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	235

SMILES

CC(C)C1=C(C=CC(=C1)C(=O)O)OC(C)C

InChI

InChI=1S/C13H18O3/c1-8(2)11-7-10(13(14)15)5-6-12(11)16-9(3)4/h5-9H,1-4H3,(H,14,15)

InChIKey

VALRQCBRRJJHGY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 161070-01-5

CID: 19079873

Formula: C13H18O3

MW: 222.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.28
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	222.125594432
Monoisotopic Mass	222.125594432
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	235
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