CAS 10602-36-5 4,4-Diethoxybut-1-ene (HCID 256426)

Substructure search Find similar structures

Basic information

CAS: 10602-36-5
Standard SMILES: C=CCC(OCC)OCC
InChIKey: PRCYIYOCMALJCX-UHFFFAOYSA-N
Molecular formula: C8H16O2
Average molar mass: 144.21 g/mol
Monoisotopic mass: 144.11502975

Names & identifiers

Preferred name: 4,4-Diethoxybut-1-ene
IUPAC: 4,4-diethoxybut-1-ene
English name: 4,4-Dimethoxy-1-butene
Molecular formula: C8H16O2
Molecular weight: 144.21

Names & synonyms

4,4-diethoxybut-1-eneDTXSID80292502RefChem:507217DTXCID10243643626-612-310602-36-53-Butenal diethyl acetal1-Butene, 4,4-diethoxy-MFCD000122193-Butenal diethylacetalNSC83289SCHEMBL1162241

Show more names

4,4-DIETHOXY-1-BUTENE4,4-Dimethoxy-1-butene3-Butenal diethyl acetal 97%4,4-diethoxybut-1-ene4,4-diethoxy-1-butene

3-Butenal diethyl acetal, 97%AKOS015997648EN300-1541203-butenal-diethylacetalFT-0636748SCHEMBL12473264ALBB-018579NSC-83289

Database identifiers

CAS: 10602-36-5
PubChem CID: 256426
DTXSID: DTXSID80292502
EC Number: 626-612-3
Nikkaji: J266.753C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 75.3

Physicochemical properties

Boiling point: 66 · 66-67 °C50 mm Hg(lit.)
Density: 0.851 g/mL · 0.851 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.408(lit.)
Flash point: 93 °F · 93 °F
form: liquid
InChI: 1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,8H,1,5-7H2,2-3H3
InChIKey: PRCYIYOCMALJCX-UHFFFAOYSA-N
SMILES: CCOC(CC=C)OCC
LogP: 1.825 · 1.825 (est)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): 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+P351+P338, P319, P321, P332+P317, P337+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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.