2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane

HCID 62105
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
55704-78-4
Standard SMILES
CC1(O)CSC(C)(O)CS1
InChIKey
NHKIYYMFGJBOTK-UHFFFAOYSA-N
Molecular formula
C6H12O2S2
Average molar mass
180.3 g/mol
Monoisotopic mass
180.02787197

Names & identifiers

Preferred name
2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane
IUPAC
2,5-dimethyl-1,4-dithiane-2,5-diol
English name
Dimeric mercapto propanone
Molecular formula
C6H12O2S2
Molecular weight
180.29

Names & synonyms

2,5-Dimethyl-1,4-dithiane-2,5-diol55704-78-42,5-Dimethyl-2,5-dihydroxy-1,4-dithiane2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane2-Mercaptopropanone1,4-Dithiane-2,5-diol, 2,5-dimethyl-meaty dithianeFEMA No. 34502,5-Dimethyl-2,5-dihydroxy-p-dithiane2,5-DIMETHYL-[1,4]DITHIANE-2,5-DIOL2,5-Dimethyl-p-dithiane-2,5-diolDTXSID3047683
Show more names
2,5-dimethyl-2,5-dihydroxy-1,4-disulphocyclohexaneCyclodithalfarol-705Mercaptoacetone dimerDineric mercapto acetoneDiMethyl-2,5-dihydroxy-1Dimer of mercaptoacetoneDiMeril Merapto propanoneDimeric mercapto propanone
EINECS 259-770-3NSC 176174NSC-176174DTXCID1027683N99176196Z2,5-Dimethyl-1,4-dithian-2,5-diolP-DITHIANE-,2,5-DIOL, 2,5-DIMETHYL-2,5-DIMETHYL-(1,4)DITHIANE-2,5-DIOL

Database identifiers

CAS
55704-78-4
PubChem CID
62105
DTXSID
DTXSID3047683
ChEMBL
CHEMBL3181874
ChEBI
CHEBI:178973
UNII
N99176196Z
EC Number
259-770-3
Nikkaji
J285.273J

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
91.1 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Solubility · 3 items

slightly

slightly soluble in water; soluble in alcohol

(in ethanol)

Boiling Point326.00 to 327.00 °C. @ 760.00 mm Hg
Melting Point81.00 to 83.00 °C. @ 760.00 mm Hg
Physical Descriptionwhite crystalline solid

Physicochemical properties

Melting point
64 °C · 64 °C
Boiling point
283.13 °C · 283.13°C (rough estimate)
Density
1.147 · 1.147 (estimate)
refractive index
1.539 · 1.5390 (estimate)
FEMA
3450 · 3450 | 2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE
FLAVIS Number
15.006 · 15.006 | 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1378 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: 1,4-Dithiane-2,5-diol, 2,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,4-Dithiane-2,5-diol, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (99.1%)

Regulatory information

Regulatory Information · 3 items

Chemical: 1,4-Dithiane-2,5-diol, 2,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,4-Dithiane-2,5-diol, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk
3
tsca
TSCA listed
ridadr
UN 3335
hs_code
2934.99.9001
risk_code
11-36/37/38
Signal word
Warning

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information1,4-Dithiane-2,5-diol, 2,5-dimethyl-: ACTIVE

Applications

OccurrenceReported found in heated pork.

Uses2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane is a useful reactant for the preparation of tetrahydrothiopyranols via a [3+3]-annulation of cyclopropane diesters.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Additional notes

DefinitionChEBI: 2,5-Dimethyl-1,4-dithiane-2,5-diol is a member of dithianes.

Related reactions

2 records
New reaction record

Compound notes

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