3-Mercaptohexyl butyrate

CAT: 0127-OR1055696-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1055696-01Size:250 mg

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CAS Number

136954-21-7

MDL Number

MFCD08457873

Purity

97%

Smiles

CCCC(OCCC(S)CCC)=O

Chemical Information

3-Mercaptohexyl butyrate

3-Mercaptohexyl butyrate is a fatty acid ester.

CAS Number	136954-21-7
PubChem CID	537754
IUPAC Name	3-sulfanylhexyl butanoate
Molecular Formula	C10H20O2S
Molecular Weight	204.33
XLogP	2.9
Topological Polar Surface Area	27.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Heavy Atom Count	13
Formal Charge	0
Complexity	137

SMILES

CCCC(CCOC(=O)CCC)S

InChI

InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3

InChIKey

TZNJKOLXWHXDAF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 136954-21-7

CID: 537754

Formula: C10H20O2S

MW: 204.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	204.33
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	204.11840105
Monoisotopic Mass	204.11840105
Topological Polar Surface Area	27.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	137
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
IN12283	(6-Mercaptohexyl) Ferrocene
BIB6080-01	3-Indolyl butyrate
OR1006379-01	2,3-Dihydroxypropyl butyrate
OR1012681	Cis-3-Hexenyl Butyrate
OR1058186-01	3- (Methylthio) propyl butyrate
BUP13778-01	Cis-3-Hexenyl Butyrate
PC106850	2,2,3,3-Tetrafluoropropyl butyrate
IN12622-01	Calcium butyrate
OR1028051-01	Heptyl Butyrate
BUP13999-01	Clobetasone butyrate

Catalog	Name
FM35720-01	3-Mercaptohexyl butyrate
TRC-M299210-100MG	(3S)-3-Mercaptohexyl Butyrate
TRC-M359900-100MG	(3R)-3-Mercaptohexyl Butyrate
106-29-6	Cis-3-Hexenyl butyrate (Leaf butyrate)
426096-01	3-Indoxyl Butyrate
TRC-M247060-500MG	3-Mercatohexyl Butyrate
RAA49136	Cis-3-Hexenyl Butyrate
RG-E141368-01	Trans-3-Hexenyl butyrate
E15380-01	Ethyl 3- (trifluoromethyl) butyrate
EC32007-01	6-Chloro-3-indolyl butyrate