4-Isopropyltropolone 2-caprylate

CAT: 1299-RG-E141101-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-E141101-01Size:10 mg

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CAS Number

83671-10-7

Synonyms

3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-yl octanoate

Molecular Formula

C18H26O3

Molecular Weight

290.4

Target Alternative Name

Thujaplicin

Product Name Synonym

3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-yl octanoate

Chemical Information

7-Oxo-3-(propan-2-yl)cyclohepta-1,3,5-trien-1-yl octanoate

CAS Number	83671-10-7
PubChem CID	71407203
IUPAC Name	(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) octanoate
Molecular Formula	C18H26O3
Molecular Weight	290.4
XLogP	5.2
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Heavy Atom Count	21
Formal Charge	0
Complexity	453

SMILES

CCCCCCCC(=O)OC1=CC(=CC=CC1=O)C(C)C

InChI

InChI=1S/C18H26O3/c1-4-5-6-7-8-12-18(20)21-17-13-15(14(2)3)10-9-11-16(17)19/h9-11,13-14H,4-8,12H2,1-3H3

InChIKey

CSDJYAZFIBXALM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 83671-10-7

CID: 71407203

Formula: C18H26O3

MW: 290.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.4
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	290.18819469
Monoisotopic Mass	290.18819469
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	453
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
RM-S150800-01	Sodium Caprylate
RM-S150801-01	Sodium Caprylate EP Impurity A
RM-S150808-01	Sodium Caprylate EP Impurity H
RM-S150804-01	Sodium Caprylate EP Impurity D
RM-S150802-01	Sodium Caprylate EP Impurity B
RM-S150810-01	Sodium Caprylate EP Impurity J
RM-S150806-01	Sodium Caprylate EP Impurity F
RM-S150807-01	Sodium Caprylate EP Impurity G
RM-S150803-01	Sodium Caprylate EP Impurity C
RM-S150809-01	Sodium Caprylate EP Impurity I

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