Benzaldehyden

CAT: 0926-XSB44455-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-XSB44455-02Size:10 mg

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CAS Number

1072444-55-3

Smiles

C1=CC=C2C (=C1) NC (=N2) C (=NO) N

Molecular Formula

C20H28O3

Molecular Weight

316.40 g/mol

Controlled

Chemical Information

2-(2-Formyl-1,3,3-trimethylcyclohexyl)-4-hydroxy-5-isopropylbenzaldehyde

2-(2-Formyl-1,3,3-trimethylcyclohexyl)-4-hydroxy-5-isopropylbenzaldehyde has been reported in Salvia yunnanensis with data available.

CAS Number	1072444-55-3
PubChem CID	73193939
IUPAC Name	2-(2-formyl-1,3,3-trimethylcyclohexyl)-4-hydroxy-5-propan-2-ylbenzaldehyde
Molecular Formula	C20H28O3
Molecular Weight	316.4
XLogP	4.8
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	442

SMILES

CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2C=O)(C)C)C)O

InChI

InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3

InChIKey

WFKAJHXRTWDPAT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1072444-55-3

CID: 73193939

Formula: C20H28O3

MW: 316.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.4
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	316.20384475
Monoisotopic Mass	316.20384475
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	442
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FB18176-01	Benzaldehyde semicarbazone
PAA13251-01	Benzaldehyde D5
FB159357-01	Benzaldehyde-d6
ZAA08309-01	3- (Hexyloxy) benzaldehyde
PNA06276-01	3- (Methylamino) benzaldehyde
RVB78007-01	3- (Cyclobutylmethoxy) benzaldehyde
GEA02070-01	2- (Methoxymethyl) benzaldehyde
UQB44659-01	3- (cyclohexylmethoxy) benzaldehyde
EEA50827-01	3- (Phenoxymethyl) benzaldehyde
DDA83295-01	4- (Benzylsulfanyl) benzaldehyde

Catalog	Name
T126451-01	Benzaldehyden