2,2-Dimethylcyclohexylphthalic acid ester

CAT: 0024-sc-496587Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-496587Size:100 mg

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CAS Number

109652-64-4

Chemical Information

2,2-Dimethylcyclohexylphthalic Acid Ester

CAS Number	109652-64-4
PubChem CID	131667792
IUPAC Name	2-(2,2-dimethylcyclohexyl)oxycarbonylbenzoic acid
Molecular Formula	C16H20O4
Molecular Weight	276.33
XLogP	3.9
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	375

SMILES

CC1(CCCCC1OC(=O)C2=CC=CC=C2C(=O)O)C

InChI

InChI=1S/C16H20O4/c1-16(2)10-6-5-9-13(16)20-15(19)12-8-4-3-7-11(12)14(17)18/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,17,18)

InChIKey

WBOOTJXDGVJYHC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 109652-64-4

CID: 131667792

Formula: C16H20O4

MW: 276.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.33
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	276.13615911
Monoisotopic Mass	276.13615911
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	375
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
sc-275215	2,2-Diphenylethylboronic acid diethanolamine ester
sc-497108	2,2-Diphenylcyclopropanecarboxylic Acid Ethyl Ester
sc-496789	2-Ethylpentanoic Acid Ethyl Ester
sc-474118	2-Tetradecylhexadecanoic Acid Ethyl Ester
sc-230359	2-Formylphenylboronic acid pinacol ester
sc-321791	2-Isocyanooctanoic acid methyl ester
sc-482542	2-Mercaptopropionic Acid Methyl Ester
sc-308707A	2-Trifluoromethylphenylboronic acid, pinacol ester
sc-298401A	2-Chlorophenylboronic acid, pinacol ester
sc-477997	2-Octadecyleicosanoic Acid Ethyl Ester

Catalog	Name
TRC-D473330-1G	2,2-Dimethylcyclohexylphthalic Acid Ester
419349	2,2-Dimethylcyclohexylphthalic Acid Ester-d4
FB87623	Bromoacetic Acid 2,2,2-Trifluoroethyl Ester
OR10304-01	Acrylic acid, 2,2,2-trichloroethyl ester
OR901569-01	2,2-Dimethylethenylboronic acid pinacol ester
419372-01	2,2-Diphenylcyclopropanecarboxylic Acid Ethyl Ester
272646-01	2,2-Dimethylacetoacetic acid ethyl ester
abx182945	2,2-Azobisisobutyric acid dimethyl ester
419502-01	2,2'-Dichlorophenylacetic acid methyl ester
419301-01	2,2-Difluoropropionic acid ethyl ester