Hydroxycitronellal propyleneglycol acetal

HCID 2839751

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Basic information

CAS: 93804-64-9
Standard SMILES: CC(CCCC(C)(C)O)CC1OCC(C)O1
InChIKey: AKZXNDJMPSPJQM-UHFFFAOYSA-N
Molecular formula: C13H26O3
Average molar mass: 230.34 g/mol
Monoisotopic mass: 230.18819469

Names & identifiers

Preferred name: Hydroxycitronellal propyleneglycol acetal
IUPAC: 2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol

Names & synonyms

Hydroxycitronellal propyleneglycol acetal93804-64-9UNII-YVA11ARE3NYVA11ARE3Nalpha,alpha,epsilon,4-Tetramethyl-1,3-dioxolane-2-hexanolEINECS 298-441-9FEMA NO. 4485HYDROXYCITRONELLAL PROPYLENE GLYCOL ACETAL1,3-DIOXOLANE-2-HEXANOL, .ALPHA.,.ALPHA.,.EPSILON.,4-TETRAMETHYL-RefChem:147157(+-)-HYDROXYCITRONELLAL PROPYLENEGLYCOL ACETAL1,3-Dioxolane-2-hexanol, alpha,alpha,epsilon,4-tetramethyl-

Show more names

2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-olOprea1_616138SCHEMBL1245798DTXSID10917832AKZXNDJMPSPJQM-UHFFFAOYSA-NHMS1580A19NS00064011AB00079416-01

Database identifiers

CAS: 93804-64-9
PubChem CID: 2839751
DTXSID: DTXSID10917832
UNII: YVA11ARE3N
EC Number: 298-441-9
Nikkaji: J348.857H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Hydroxycitronellal propyleneglycol acetal) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.957-0.967 (20 °C)

Solubility · 2 items

Practically insoluble or insoluble in water

Soluble (in ethanol)

Boiling Point306-307 °C

Refractive Index1.449-1.455 (25 °C)

Chemistry & industry

Uses & manufacturing

Use Classification · 3 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Related reactions

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Compound notes

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