BD-AcAc 2

CAT: 0127-BUP10836-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10836-01Size:5 mg

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CAS Number

1208313-97-6

Synonyms

Ketone Ester

Purity

=98%

Smiles

C[C@@H](O)CCOC(=O)C[C@@H](C)O

Chemical Information

(3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate

CAS Number	1208313-97-6
PubChem CID	44631890
IUPAC Name	[(3R)-3-hydroxybutyl] (3R)-3-hydroxybutanoate
Molecular Formula	C8H16O4
Molecular Weight	176.21
XLogP	-0.1
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	12
Formal Charge	0
Complexity	135

SMILES

C[C@H](CCOC(=O)C[C@@H](C)O)O

InChI

InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1

InChIKey

AOWPVIWVMWUSBD-RNFRBKRXSA-N

Chemical Structure

2D Structure

CAS: 1208313-97-6

CID: 44631890

Formula: C8H16O4

MW: 176.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.21
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	176.10485899
Monoisotopic Mass	176.10485899
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	135
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

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