Butyl butyrate

CAT: 0926-AAA10921-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-AAA10921-01Size:0.25 g

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CAS Number

109-21-7

MDL Number

MFCD00009450

Smiles

CCCCOC (=O) CCC

Molecular Formula

C8H16O2

Molecular Weight

144.21 g/mol

Controlled

Chemical Information

Butyl butyrate

Butyl butanoate is a butanoate ester of butan-1-ol. It has a role as a metabolite. It is functionally related to a butan-1-ol.

CAS Number	109-21-7
PubChem CID	7983
IUPAC Name	butyl butanoate
Molecular Formula	C8H16O2
Molecular Weight	144.21
XLogP	2.2
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	10
Formal Charge	0
Complexity	89

SMILES

CCCCOC(=O)CCC

InChI

InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

InChIKey

XUPYJHCZDLZNFP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 109-21-7

CID: 7983

Formula: C8H16O2

MW: 144.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.21
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	144.115029749
Monoisotopic Mass	144.115029749
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	89.3
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1022580	Butyl butyrate
B27840-01	Butyl butyrate 99%
033005	N-Butyl Butyrate
OR939965	Sec-butyl butyrate
RG-E140542-01	Tert-butyl butyrate
HY-W355238S	Sec-butyl butyrate-d2
M37385-01	Methyl-2-Butyl-Butyrate
125205	Iso Butyl Butyrate for Synthesis 98.0%
263400-01	T-Butyl (2S) -2-[ (benzyloxycarbonylamino) ]-4-oxo-butyrate
MBS6027945-01	t-Butyl (2S)-2-[(Benzyloxycarbonylamino)]-4-oxo-butyrate