DL-Menthyl borate

CAT: 0024-sc-278999ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-278999ASize:1 g

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CAS Number

62697-74-9

Chemical Information

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, triester with boric acid (H3BO3)

See also: Trimenthol, triester with boric acid, stereoisomer (annotation moved to).

CAS Number	62697-74-9
PubChem CID	4452360
IUPAC Name	tris(5-methyl-2-propan-2-ylcyclohexyl) borate
Molecular Formula	C30H57BO3
Molecular Weight	476.6
Topological Polar Surface Area	27.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Heavy Atom Count	34
Formal Charge	0
Complexity	513

SMILES

B(OC1CC(CCC1C(C)C)C)(OC2CC(CCC2C(C)C)C)OC3CC(CCC3C(C)C)C

InChI

InChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3

InChIKey

APDCUDTVQNGARJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62697-74-9

CID: 4452360

Formula: C30H57BO3

MW: 476.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	476.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	476.4400758
Monoisotopic Mass	476.4400758
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	513
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes