Dehydrodivanillin

CAT: 1596-AR-V06386-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-V06386-02Size:25 Units

Selected

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

Quick Request Actions

CAS Number

2092-49-1

Molecular Formula

C16H14O6

Molecular Weight

302.28

API Name

Vanillin

Chemical Information

Divanillin

a lignin-related compound

CAS Number	2092-49-1
PubChem CID	95086
IUPAC Name	3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde
Molecular Formula	C16H14O6
Molecular Weight	302.28
XLogP	1.7
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	351

SMILES

COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O

InChI

InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3

InChIKey

NSTQUZVZBUTVPY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2092-49-1

CID: 95086

Formula: C16H14O6

MW: 302.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.28
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	302.07903816
Monoisotopic Mass	302.07903816
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	351
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
446024-01	Dehydrodivanillin (~90%, contains up to 10% unknown inorganics)