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

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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°C

Computed Properties

XLogP3
2.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
170.130679813 g/mol
Monoisotopic Mass
170.130679813 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
163
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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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