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Thiobutyrolactone

Thiobutyrolactone structure

CAS No:
1003-10-7
Formula:
C4H6OS
Chemical Name:
Thiobutyrolactone
Synonyms:
2(3H)-Thiophenone,dihydro-;Butyric acid,4-mercapto-,γ-(thiolactone);Dihydro-2(3H)-thiophenone;γ-Thiobutyrolactone;4-Thiobutyrolactone;Butanoic acid,4-mercapto-,γ-(thiolactone);Thiacyclopentanone-2;Thiolan-2-one;Tetrahydro-2-thiophenone;Thiacyclopentan-2-one;4-Butyrothiolactone;2-Oxotetrahydrothiophene;Thiobutyrolactone;Tetrahydrothiophene-2-one;NSC 54087;2-Oxothiolane
Categories:
Organic Chemistry > Lactones

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Description

Liquid

Liquid|Clear colourless to yellow liquid; Burnt garlic aroma

Dihydro-2(3H)-thiophenone is a member of tetrahydrothiophenes.

Thiobutyrolactone Basic Attributes

Molecular Weight：

102.15

Exact Mass：

102.15

EC Number：

213-700-8

UNII：

A3ERZ734SN

NSC Number：

54087

DSSTox ID：

DTXSID3061390

Characteristics

PSA：

42.37000

XLogP3：

1.04000

Appearance：

Liquid

Density：

1.1778 g/cm³ @ Temp: 20 °C

Melting Point：

138 °C @ Solvent: Ethyl acetate

Boiling Point：

55-56 °C @ Press: 3 Torr

Flash Point：

186 °F

Refractive Index：

n 20/D 1.523(lit.)

Water Solubility：

THF: soluble

Safety Information

Transport codes：

UN 3334

wgk germany：

hazard class code：

safety instructions：

RTECS Number：

XN1930000

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

dihydro-2(3H)-thiophenone

Thiobutyrolactone Use and Manufacturing

Manufacturing Info：

2(3H)-Thiophenone, dihydro-: INACTIVE

Use Classification：

Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavouring Agent -> FLAVOURING_AGENT;|Flavoring Agents

Computed Properties

Molecular Weight:102.16
XLogP3:0.7
Hydrogen Bond Acceptor Count:2
Exact Mass:102.01393598
Monoisotopic Mass:102.01393598
Topological Polar Surface Area:42.4
Heavy Atom Count:6
Complexity:69.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes