Basic information
- CAS
3051-22-7- Standard SMILES
CCCCCCCC1CCCC(=O)O1- InChIKey
QRPLZGZHJABGRS-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Overview
Xi-5-Dodecanolide is a delta-lactone.
Names & identifiers
- Preferred name
- delta-Dodecalactone
- IUPAC
- 6-heptyloxan-2-one
- English name
- delta-Dodecalactone
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
DELTA-DODECALACTONE713-95-15-DodecanolideDodecan-5-olide2H-Pyran-2-one, 6-heptyltetrahydro-5-Hydroxydodecanoic acid lactonen-Heptyl-delta-valerolactoneFEMA No. 2401delta-Heptyl-delta-valerolactoneDodecanoic acid, 5-hydroxy-, delta-lactone33DIC582TLAI 3-36030
Show more names
δ-DodecalactoneFEMA 2401D-DODECALACTONEDODECANOLACTONEGamma Dodecalatone(±)-δ-heptyl-δ-valerolactone5-hydroxydodecanoicacidlactone
DELTA-DODECANE LACTONEDTXSID9047596RefChem:585683DTXCID7027596211-932-46-Heptyltetrahydro-2H-pyran-2-onedelta-Dodecanolactone6-heptyloxan-2-one
Database identifiers
- CAS
3051-22-7、713-95-1- PubChem CID
- 12844
- DTXSID
DTXSID9047596- ChEMBL
CHEMBL4636895
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Lactones
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
FragrancesFragrance Ingredient (delta-Dodecalactone) -> IFRA transparency List
OdorPOWERFUL, FRESH-FRUIT, OILY ODOR
Taste
CREAMY TASTE
AT LOW LEVELS HAS PEACH, PEAR, PLUM-LIKE FLAVOR
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.942-0.950
Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS TO VERY PALE STRAW-YELLOW LIQUID; VISCOUS
Solubility
INSOL IN WATER
SOL IN ETHANOL; POORLY SOL IN PROPYLENE GLYCOL
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 95.3% (1649 of 1730) of all reports.
Not Classified
Aggregated GHS information provided per 1730 reports by companies from 13 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2H-Pyran-2-one, 6-heptyltetrahydro-
Regulation (EC) No 1831/2003 (amended)
2H-Pyran-2-one, 6-heptyltetrahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyran-2-one, 6-heptyltetrahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Dodecan-5-olide (EC: 211-932-4)
2H-Pyran-2-one, 6-heptyltetrahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAnimal experiments with technical grade compound: no eye or skin irritation; Oral LD50 (rat) >5000 mg/kg; [HSDB] A skin and eye irritant; [MSDSonline]
FDA Requirements121.1164; TOLERANCE 10 PPM IN MARGARINE
Hazard Classes and CategoriesNot Classified
Toxicology
Non-Human Toxicity ExcerptsANIMAL STUDIES USING RATS, RABBITS & GUINEA PIGS. THE TECHNICAL GRADE COMPD DID NOT PRODUCE EYE OR SKIN IRRITATION OR PHOTOCHEM IRRITATION IN RABBITS OR GUINEA PIGS.
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Uses
Used as flavoring agent; [HSDB]
FLAVOR CHEMICAL
FOOD ADDITIVE, FLAVORING
U.S. Exports
(1972) No Data
(1975) No Data
U.S. Imports
(1972) No Data
(1975) No Data
U.S. Production
2020: 540 lb
(1972) NOT PRODUCED IN THE US
(1975) NOT PRODUCED IN THE US
Consumer UsesFragrance
Methods of ManufacturingBY LACTONIZATION OF 5-HYDROXYDODECANOIC ACID.
Household ProductsInformation on 9 consumer products that contain Delta-Dodecalactone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
2H-Pyran-2-one, 6-heptyltetrahydro-: ACTIVE
BAKED GOODS, 0.06 PPM; GELATINS & PUDDINGS, 0.06 PPM; TOPPINGS, 10 PPM.
FEMA NUMBER 2401
Applications
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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