Tonalide

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CAS Number

21145-77-7

Synonyms

1- (5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl) -ethanone;5',6',7',8'-Tetrahydro-3',5',5',6',8',8'-hexamethyl-2'-acetona phthone

MDL Number

MFCD00437355

Smiles

CC1CC (C2=C (C1 (C) C) C=C (C (=C2) C (=O) C) C) (C) C

Molecular Formula

C18H26O

Molecular Weight

258.4 g/mol

Controlled

Chemical Information

Tonalide

2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene is a member of tetralins.

CAS Number	21145-77-7
PubChem CID	89440
IUPAC Name	1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
Molecular Formula	C18H26O
Molecular Weight	258.4
XLogP	5.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	19
Formal Charge	0
Complexity	366

SMILES

CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C

InChI

InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

InChIKey

DNRJTBAOUJJKDY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21145-77-7

CID: 89440

Formula: C18H26O

MW: 258.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	258.4
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	258.198365449
Monoisotopic Mass	258.198365449
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	366
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