2-Methyl-1,3-dithiane

HCID 22329
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Basic information

CAS
6007-26-7
Standard SMILES
CC1SCCCS1
InChIKey
KXROTPXCYDXGSC-UHFFFAOYSA-N
Molecular formula
C5H10S2
Average molar mass
134.3 g/mol
Monoisotopic mass
134.02239232

Names & identifiers

Preferred name
2-Methyl-1,3-dithiane
IUPAC
2-methyl-1,3-dithiane
English name
2-Methyl-1,3-dithiane
Molecular formula
C5H10S2
Molecular weight
134.26

Names & synonyms

2-Methyl-1,3-dithianem-DITHIANE, 2-METHYL-EINECS 227-859-6NSC 249337BRN 0102766DTXSID902087955-19-01-00053 (Beilstein Handbook Reference)Acetaldehyde, cyclic trimethylene mercaptal2MethylmdithianemDithiane, 2methylMethyl2 dithiane1,31,3Dithiane, 2methyl
Show more names
2-methyl-m-dithian2-methyl-3-dithianemethyl-2dithiane-1,3Methyl-2 dithiane-1,32-Methyl-1,3-dithiane 98%2-Methyl-1,3-dithiane ,98%
RefChem:87968DTXCID40131286227-859-6InChI=1/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1HKXROTPXCYDXGSC-UHFFFAOYSA-N6007-26-71,3-Dithiane, 2-methyl-2-Methyl-m-dithiane

Database identifiers

CAS
6007-26-7
PubChem CID
22329
DTXSID
DTXSID90208795
UNII
U6KUZ3F2ZW
EC Number
227-859-6
Nikkaji
J145.076J

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
50.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
7

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesChemical shift
Physical DescriptionClear brown liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point
56 · 56-59 °C/3 mmHg (lit.)
Density
1.121 g/mL · 1.121 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.560(lit.)
Flash point
180 °F · 180 °F
storage temp.
2 · Storage temp. 2-8°C
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,200 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See 1,3-Dithiane.
Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
rtecs
JO5263000
ridadr
3334
hs_code
2934999090
Signal word
Danger

Chemistry & industry

Applications

UsesIt has been employed in the synthesis of methyl ketones. 2-Methyl-1,3-dithiane is suitable for use in the preparation of potassium trifluoro(2-methyl-1,3-dithiano)borate.

General Description2-Methyl-1,3-dithiane is a versatile acyl anion equivalent. Role of hyperconjugation in the conformational analysis of 2-methyl-1,3-dithiane has been reported.

Upstream & downstream products

Suppliers46 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Syntechem Co.,Ltd[email protected]

Related reactions

6 records
New reaction record

Compound notes

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