Basic information
- CAS
13002-09-0- Standard SMILES
CC(C)CCOC(C)OCCC(C)C- InChIKey
LXKCTPBHCJDSKC-UHFFFAOYSA-N- Molecular formula
- C12H26O2
- Average molar mass
- 202.33 g/mol
- Monoisotopic mass
- 202.19328007
Overview
Acetaldehyde diisoamyl acetal is an acetal.
Names & identifiers
- Preferred name
- Acetaldehyde diisoamyl acetal
- IUPAC
- 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
- English name
- 1,1'-(Ethylidenebis(oxy))bis(3-methylbutane)
- Molecular formula
- C12H26O2
- Molecular weight
- 202.33
Names & synonyms
13002-09-0acetaldehyde diisoamyl acetal3-methyl-1-[1-(3-methylbutoxy)ethoxy]butaneAcetaldehyde di(3-methylbutyl) acetalUNII-C34X3NFO1AC34X3NFO1A1,1-Bis(isopentyloxy)ethane1,1'-(Ethylidenebis(oxy))bis(3-methylbutane)1,1-Di-3-methylbutoxyethaneEINECS 235-839-3FEMA NO. 4024DTXSID80156296
Show more names
1,1-DI-ISOPENTYLOXYETHANEACETALDEHYDE DI-ISOAMYL ACETAL1-(1-(Isopentyloxy)ethoxy)-3-methylbutaneButane, 1,1-ethylidenebis(oxy)bis3-methyl-
ACETALDEHYDE, DIISOPENTYL ACETALETHANE, 1,1-BIS(ISOPENTYLOXY)-ACETALDEHYDE DIISOAMYL ACETAL [FHFI]1,1'-[ethylidenebis(oxy)]bis(3-methylbutane)BUTANE, 3-METHYL-1-(1-(3-METHYLBUTOXY)ETHOXY)-3-methyl-1-(1-(3-methylbutoxy)ethoxy)butane1,1'-[Ethylidenebis(oxy)]bis[3-methylbutane]RefChem:108782
Database identifiers
- CAS
13002-09-0- PubChem CID
- 83036
- DTXSID
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.822-0.832
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in non-polar solvents; insoluble in water
Soluble (in ethanol)
Boiling Point
210.00 °C. @ 760.00 mm Hg
70 °C (2.5 mm Hg)
Refractive Index1.410-1.420
Physical Description
Liquid
Clear, colourless liquid; Strong, sweet, fruity aroma
Physicochemical properties
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
This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReportedly present in grape brandy, apple brandy, rum, sherry and cider.
Suppliers11 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Dalian Ruiying Technology Co., Ltd.+86-0411-86907150 +86-15940963210 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
BOC Sciences[email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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