CAS 42588-57-8 3-Ethoxy-2-methyl-2-propenal (HCID 559198)

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Basic information

CAS: 42588-57-8
Standard SMILES: CCOC=C(C)C=O
InChIKey: KDOAHVPFGIYCEU-UHFFFAOYSA-N
Molecular formula: C6H10O2
Average molar mass: 114.14 g/mol
Monoisotopic mass: 114.06807956

Overview

See also: 3-Ethoxy-2-methylacrylaldehyde (annotation moved to).

Names & identifiers

Preferred name: 3-Ethoxy-2-methyl-2-propenal
IUPAC: 3-ethoxy-2-methylprop-2-enal
English name: 3-Ethoxymethacrolein
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

3-ethoxy-2-methyl-2-propenalDTXSID101309547RefChem:501140DTXCID90173942142588-57-83-ethoxy-2-methylacrolein3-ethoxy-2-methylprop-2-enal3-ethoxy-2-methyl-prop-2-enal2-methyl-3-ethoxyacrolein3-ethoxy-2-methyl acroleinSCHEMBL751024SCHEMBL3100425

Show more names

3-ethoxy-2-methylacrylaldehyde3-Ethoxymethacrolein3-EthoxyMethacrolein 96%β-Ethoxy-α-methylacrolein3-ethoxy-2-methylpropenal3-Ethoxy-2-methylacroleine3-Ethoxymethacrolein, GC 97%3-ETHOXYMETHACROLEIN TECH 95%

KDOAHVPFGIYCEU-UHFFFAOYSA-NSB85426DB-050940

Database identifiers

CAS: 42588-57-8
PubChem CID: 559198
DTXSID: DTXSID101309547

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 94.7

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Boiling point: 78 · 78-81 °C14 mm Hg(lit.)
Density: 0.96 g/mL · 0.96 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4792(lit.)
Flash point: 96 °F · 96 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear yellow
InChI: 1S/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3
InChIKey: KDOAHVPFGIYCEU-UHFFFAOYSA-N
SMILES: CCOC=C(C)C=O
CAS DataBase Reference: 42588 · 42588-57-8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

Safety data

F: 1-10
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1993
hs_code: 29124900
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn
safety_code: 36
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3
Precautionary statements: P210-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

Uses3-Ethoxymethacrolein was used in the synthesis of:5,10-dideaza-5,6,7,8-tetrahydrofolic acid (DDATHF)quinolines via modified Friedlander synthesis3-[2-isopropyl-5-methylcyclohexyloxy-(1R, 2S, 5R)]-2-methyl-2E-propenal