Lilial

CAT: 0127-BUP19285Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0127-BUP19285Size:1 Each

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

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CAS Number

80-54-6

Synonyms

NSC-22275, Lilyal, NSC 22275, NSC22275

Purity

=95%

Smiles

CC(Cc1ccc(C(C)(C)C)cc1)C=O

Chemical Information

Lilial

CAS Number	80-54-6
PubChem CID	228987
IUPAC Name	3-(4-tert-butylphenyl)-2-methylpropanal
Molecular Formula	C14H20O
Molecular Weight	204.31
XLogP	3.9
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	194

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

CAS: 80-54-6

CID: 228987

Formula: C14H20O

MW: 204.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	204.31
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	204.151415257
Monoisotopic Mass	204.151415257
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	194
Isotope Atom Count	0
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
598864	Lilial
HY-W014684R-01	Lilial (Standard)