1,1-Diethoxypentane
Basic information
- CAS
3658-79-5- Standard SMILES
CCCCC(OCC)OCC- InChIKey
XCWKYQWOLSOBCC-UHFFFAOYSA-N- Molecular formula
- C9H20O2
- Average molar mass
- 160.25 g/mol
- Monoisotopic mass
- 160.14632988
Overview
1,1-Diethoxypentane is an acetal.
Names & identifiers
- Preferred name
- 1,1-Diethoxypentane
- IUPAC
- 1,1-diethoxypentane
- English name
- Valeraldehyde-diethylacetal
- Molecular formula
- C9H20O2
- Molecular weight
- 160.25
Names & synonyms
1,1-DiethoxypentanePentane, 1,1-diethoxy-Pentanal diethyl acetalValeraldehyde, diethyl acetalEINECS 222-909-3DTXSID4063117RefChem:71072DTXCID7039200222-909-3XCWKYQWOLSOBCC-UHFFFAOYSA-N3658-79-5VALERALDEHYDE-DIETHYLACETAL
Show more names
CAS_3658-79-51,1-diethoxy-pentan
MFCD00129693valeraldehyde diethyl acetal1,1-diethoxy-pentaneorb2664783orb2900384SCHEMBL1760675SCHEMBL1962400SCHEMBL1995648
Database identifiers
- CAS
3658-79-5- PubChem CID
- 77223
- DTXSID
DTXSID4063117- ChEBI
CHEBI:178228- EC Number
- 222-909-3
- Nikkaji
- J133.527H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 68
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Flavoring AgentsEU Flavoring substances
Boiling Point163.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 226.18 °C · 226.18°C (rough estimate)
- Density
- 0.829 · 0.8290
- refractive index
- 1.4029 · 1.4029
- FLAVIS Number
- 6.067 · 06.067 | 1,1-Diethoxypentane
- LogP
- 2.55 · 2.550 (est)
- EPA Substance Registry System
- 1 · Pentane, 1,1-diethoxy- (3658-79-5)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentane, 1,1-diethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pentane, 1,1-diethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
General Manufacturing InformationPentane, 1,1-diethoxy-: ACTIVE
Applications
Uses1,1-Diethoxypentane-d10 is a deuterated labeled 1,1-Diethoxypentane[1].
Preparation methods
PreparationTo a flask equipped as in Preparation 2-23 and containing 137.5 ml (0.3 mole) of etheral n-butylmagnesium bromide is added dropwise 58.9 gm (0.3 mole) of diethyl phenyl orthoformate dissolved in 120 ml of ether. The reaction is exothermic and causes the ether to reflux and precipitate a colorless precipitate. The reaction mixture is refluxed for ½hr, added to 30% aqueous ammonium chloride, extracted with 200 ml of ether, washed with water, dried, and distilled to afford 43.5 gm (90.5%), b.p. 50°C (9 mm Hg).
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 1,1-Diethoxypentane is an acetal.
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Related reactions
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Compound notes
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