(4R-trans)-7-isopropyl-4-methyloxepan-2-one

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Molecular Formula:

C10H18O2

Molecular Weight:

170.25

CAS Number:

68330-67-6

Catalog Number:

68330-67-6

Product Information

Molecular Formula:

C10H18O2

Molecular Weight:

170.25

Description

(4R,7S)-7-isopropyl-4-methyloxepan-2-one is a 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has a role as a plant metabolite. It is a 7-isopropyl-4-methyloxepan-2-one, a terpene lactone and a monoterpenoid. It is an enantiomer of a (4S,7R)-7-isopropyl-4-methyloxepan-2-one.

Synonyms

(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one

IUPAC Name

(4R,7S)-4-methyl-7-propan-2-yloxepan-2-one

Canonical SMILES

CC1CCC(OC(=O)C1)C(C)C

InChI

InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1

InChI Key

GGAXPLCKKANQED-BDAKNGLRSA-N

Flash Point

Not applicable

Purity

≥98.0%

Storage

−20℃

Computed Properties

XLogP3

2.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

170.130679813 g/mol

Monoisotopic Mass

170.130679813 g/mol

Topological Polar Surface Area

26.3Å²

Heavy Atom Count

Formal Charge

Complexity

163

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Volume _(start)

Concentration _(final)

Volume _(final)

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(4R-trans)-7-isopropyl-4-methyloxepan-2-one

Product Information

Computed Properties

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