CAS 74181-34-3 2,2-Dimethyl-1,3-dioxan-5-one (HCID 2733141)

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Basic information

CAS: 74181-34-3
Standard SMILES: CC1(C)OCC(=O)CO1
InChIKey: ASFQDNDZFGFMMP-UHFFFAOYSA-N
Molecular formula: C6H10O3
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.06299418

Overview

structure in first source

Names & identifiers

Preferred name: 2,2-Dimethyl-1,3-dioxan-5-one
IUPAC: 2,2-dimethyl-1,3-dioxan-5-one
English name: 2,2-Dimethyl-1,3-dioxan-5-one
Molecular formula: C6H10O3
Molecular weight: 130.14

Names & synonyms

2,2-Dimethyl-1,3-dioxan-5-one74181-34-3DTXSID20369767RefChem:81034DTXCID70320803633-347-7MFCD006715142,2-DIMETHYL-1,3-DIOXANE-5-ONE1,3-Dioxan-5-one, 2,2-dimethyl-2,2-Dimethyl-[1,3]dioxan-5-oneSCHEMBL177657AKOS000278375

Show more names

AKOS 332,2-dimethyl-1,3-dialkane-5-one2,2-Dimethyl-1,3-dioxan-5-one>2,2-Dimethyl-1,3-dioxan-5-one,97%2,2-Dimethyl-1,3-dioxan-5-one,99%2,2-Dimethyl-1,3-dioxan-5-one, tech. 90%2,2-Dimethyl-1,3-dioxan-5-one, technical, 90%

CS-W006362D2397EN300-136503F10411BCP18840ASFQDNDZFGFMMP-UHFFT-0650140A838050

Database identifiers

CAS: 74181-34-3
PubChem CID: 2733141
DTXSID: DTXSID20369767
EC Number: 633-347-7
Nikkaji: J758.123H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Boiling point: 40 · 40-46°C/14mm
Density: 1 · 1,09 g/cm3
refractive index: 1.4315 · 1.4315
Flash point: 110 °C · >110°C
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Sparingly), Ethyl Acetate (Slightly)
form: clear liquid
color: Colorless to Light yellow to Light orange
Water Solubility: Miscible with water and most organic solvents.
Sensitive: Air & Moisture Sensitive
BRN: 3061933 · 3061933
InChI: InChI=1S/C6H10O3/c1-6(2)8-3-5(7)4-9-6/h3-4H2,1-2H3
InChIKey: ASFQDNDZFGFMMP-UHFFFAOYSA-N
SMILES: O1CC(=O)COC1(C)C
CAS DataBase Reference: 74181 · 74181-34-3(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)

Safety data

ridadr: 1993
hs_code: 29141900
risk_code: 36/37/38-41-37/38
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi
safety_code: 26-37/39-39-24/25
hazard_class: 3
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Applications

Uses2,2-Dimethyl-1,3-dioxan-5-one is used in the preparation of 2,2-dimethyl-[1,3]dioxan-5-ol by reducing with lithium aluminum hydride. It is also used in the annulation of bete-(hetero)aryl-alfa-nitro-alfa,beta-enals.