Chamazulene

CAT: 0926-FC74879-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-FC74879-01Size:5 mg

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CAS Number

529-05-5

Synonyms

Chamazulen

MDL Number

MFCD00800984

Smiles

CCC1=CC2=C (C=CC2=C (C=C1) C) C

Molecular Formula

C14H16

Molecular Weight

184.28 g/mol

Controlled

Chemical Information

Chamazulene

Chamazulene is a sesquiterpenoid.

CAS Number	529-05-5
PubChem CID	10719
IUPAC Name	7-ethyl-1,4-dimethylazulene
Molecular Formula	C14H16
Molecular Weight	184.28
XLogP	4.4
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	184

SMILES

CCC1=CC2=C(C=CC2=C(C=C1)C)C

InChI

InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

InChIKey

GXGJIOMUZAGVEH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 529-05-5

CID: 10719

Formula: C14H16

MW: 184.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.28
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	184.125200510
Monoisotopic Mass	184.125200510
Topological Polar Surface Area	0 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	184
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
M32126-01	Chamazulene