(Butylthio)acetic acid

HCID 88607
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Basic information

CAS
20600-61-7
Standard SMILES
CCCCSCC(=O)O
InChIKey
ILLCGAJCYFLVSV-UHFFFAOYSA-N
Molecular formula
C6H12O2S
Average molar mass
148.23 g/mol
Monoisotopic mass
148.05580079

Names & identifiers

Preferred name
(Butylthio)acetic acid
IUPAC
2-butylsulfanylacetic acid
English name
(butylthio)acetic acid
Molecular formula
C6H12O2S
Molecular weight
148.22

Names & synonyms

(Butylthio)acetic acid20600-61-72-(butylsulfanyl)acetic acid2-butylsulfanylacetic acidAcetic acid, (butylthio)-Acetic acid, 2-(butylthio)-(butylthio)aceticacid(Butylsulfanyl)acetic acid2-butylthioacetic acidEINECS 243-907-93-thia-heptanoic acidacetic acid, butylthio-
Show more names
(Butylsulfanyl)acetic acid #SCHEMBL911321alpha-(n-butylthio)acetic acidSCHEMBL11094679SCHEMBL11094680SCHEMBL27714947DTXSID00174614NSC75120

Database identifiers

CAS
20600-61-7
PubChem CID
88607
DTXSID
DTXSID00174614
EC Number
243-907-9
Nikkaji
J103.280A

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
62.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
9

Physicochemical properties

Boiling point
282.2 °C · 282.2 °C(Press: 764 Torr)
Density
1.0771 g/cm3 · 1.0771 g/cm3(Temp: 00 °C)
pka
3.88 · 3.88±0.10(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers5 total

HONEST JOY HOLDINGS LIMITED[email protected]
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
UKRORGSYN-BB[email protected]

Related reactions

14 records
New reaction record

Compound notes

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