1,1-Dimethoxyheptane
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Basic information
- CAS
10032-05-0- Standard SMILES
CCCCCCC(OC)OC- InChIKey
BBMCNYFBAIUERL-UHFFFAOYSA-N- Molecular formula
- C9H20O2
- Average molar mass
- 160.25 g/mol
- Monoisotopic mass
- 160.14632988
Overview
1,1-Dimethoxyheptane is an acetal.
Names & identifiers
- Preferred name
- 1,1-Dimethoxyheptane
- IUPAC
- 1,1-dimethoxyheptane
- English name
- HEPTANAL DIMETHYL ACETAL
- Molecular formula
- C9H20O2
- Molecular weight
- 160.25
Names & synonyms
1,1-Dimethoxyheptane10032-05-0Heptanal dimethyl acetalHeptane, 1,1-dimethoxy-FEMA No. 2541RMC47KWZ4JDTXSID0064919RefChem:783643DTXCID1032519233-103-6Enanthal dimethyl acetalOenanthal dimethyl acetal
Show more names
FEMA 25411,1-dimethoxy-heptanHEPTANAL DIMETHYL ACETAL USP/EP/BP
Heptanal, dimethyl acetalHeptaldehyde dimethyl acetalAldehyde C-7 dimethyl acetal1,1-dimethoxy-heptanen-Heptanal dimethyl acetalEINECS 233-103-6UNII-RMC47KWZ4JAI3-36020
Database identifiers
- CAS
10032-05-0- PubChem CID
- 61453
- DTXSID
DTXSID0064919- ChEBI
CHEBI:178229- UNII
- RMC47KWZ4J
- EC Number
- 233-103-6
- Nikkaji
- J129.300A
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- 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
- 70
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Heptanal dimethyl acetal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.844-0.849
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
81.00 °C. @ 30.00 mm Hg
164-165 °C; 60 °C (1 mm Hg)
Refractive Index1.405-1.415
Physical Descriptioncolourless oily liquid with a green, herbaceous, somewhat nutty odour
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 0.7% (1 of 153) of reports.
Warning
H226 (99.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 153 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Heptane, 1,1-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Heptane, 1,1-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptane, 1,1-dimethoxy-: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (99.3%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 23-24/25
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHeptane, 1,1-dimethoxy-: ACTIVE
Applications
DescriptionHeptanal dimethyl acetal has a pleasant odor reminiscent of walnut and cognac. This substance may be synthesized from heptyl aldehyde and HCL in methanol solution, from heptyl aldehyde and methanol in the presence of Twitchell’s reagent.
Preparation methods
PreparationFrom heptyl aldehyde and HCl in methanol solution; from heptyl aldehyde and methanol in the presence of Twitchell’s reagent.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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