CAS 1740-74-5 1,1-Diethoxy-3-methyl-2-butene (HCID 5215320)

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Basic information

CAS: 1740-74-5
Standard SMILES: CCOC(C=C(C)C)OCC
InChIKey: SFUKGEREDDIOED-UHFFFAOYSA-N
Molecular formula: C9H18O2
Average molar mass: 158.24 g/mol
Monoisotopic mass: 158.13067982

Names & identifiers

Preferred name: 1,1-Diethoxy-3-methyl-2-butene
IUPAC: 1,1-diethoxy-3-methylbut-2-ene
English name: 1 1-Diethoxy-3-methyl-2-butene 97
Molecular formula: C9H18O2
Molecular weight: 158.24

Names & synonyms

1,1-Diethoxy-3-methyl-2-butene1740-74-5DTXSID00410564RefChem:213637DTXCID50361416625-498-21,1-diethoxy-3-methylbut-2-ene2-Butene, 1,1-diethoxy-3-methyl-Prenal diethyl acetaMFCD030939681 1-DIETHOXY-3-METHYL-2-BUTENE 973,3-Dimethylacrolein diethyl acetal; 3-Methyl-2-butenal diethyl acetal

Show more names

1 1-Diethoxy-3-methyl-2-butene 971,1-Diethoxy-3-Methyl-2-butene 97%

3-methyl-2-butenal diethyl acetalSCHEMBL295250SFUKGEREDDIOED-UHFFFAOYSA-NAKOS015913082beta-methyl-crotonaldehyde diethylacetal1,1-Diethoxy-3-methyl-2-butene, 97%SY366695DB-064936

Database identifiers

CAS: 1740-74-5
PubChem CID: 5215320
DTXSID: DTXSID00410564
EC Number: 625-498-2
Nikkaji: J605.097B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 109

Physicochemical properties

Boiling point: 53 · 53-58 °C/20 mmHg (lit.)
Density: 0.837 g/mL · 0.837 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.421(lit.)
Flash point: 140 °F · 140 °F
InChI: 1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h7,9H,5-6H2,1-4H3
InChIKey: SFUKGEREDDIOED-UHFFFAOYSA-N
SMILES: CCOC(OCC)\C=C(\C)C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
RIDADR: 3271 · UN 3271 3/PG 3
WGK Germany: 3 · 3
Storage Class: 3 · 3 - Flammable liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: UN 3271 3/PG 3
Signal word: Warning
Symbol(GHS): GHS02
Storage Class: 3 - Flammable liquids
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3

Chemistry & industry

Applications

Uses1,1-Diethoxy-3-methyl-2-butene may be used in the synthesis of:6,6,10-trimethyl-4-propyl-10,11-dihydro-2H,6H,12H-dipyrano[2,3-f:2′,3′-h]chromene-2,12-dioneangular pyranocoumarins6-cyano-2,2-dimethyl-2-H-1-benzopyran

General Description1,1-Diethoxy-3-methyl-2-butene is an acyclic alkene.