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Lilial

CAT: 0013-GTR19172421-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19172421-01Size:1 ml x 10 mM (in DMSO)
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Description
Lilial, also known as butylphenyl methylpropional or lysmeral, is a synthetic aromatic aldehyde with a lily-of-the-valley scent, widely used in perfumes and cosmetics. As a CMR2 substance, it is also studied in toxicological research for its biological effects in vitro.
CAS Number
80-54-6
Product Name Alternative
Lilial, Lilyal, NSC 22275, NSC22275, NSC-22275
Purity
95.00% (May vary between batches)
Solubility
DMSO:55 mg/mL (269.2 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (9.79 mM)
Smiles
CC (Cc1ccc (C (C) (C) C) cc1) C=O
Molecular Formula
C14H20O
Molecular Weight
204.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lilial
CAS Number80-54-6
PubChem CID228987
IUPAC Name3-(4-tert-butylphenyl)-2-methylpropanal
Molecular FormulaC14H20O
Molecular Weight204.31
XLogP3.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity194
SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
InChI
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lilial
CAS: 80-54-6
CID: 228987
Formula: C14H20O
MW: 204.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.31
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass204.151415257
Monoisotopic Mass204.151415257
Topological Polar Surface Area17.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity194
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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