Hexadecanolide
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Basic information
- CAS
109-29-5- Standard SMILES
O=C1CCCCCCCCCCCCCCCO1- InChIKey
LOKPJYNMYCVCRM-UHFFFAOYSA-N- Molecular formula
- C16H30O2
- Average molar mass
- 254.41 g/mol
- Monoisotopic mass
- 254.2245802
Overview
16-Hexadecanolide is a macrolide.
Names & identifiers
- Preferred name
- Hexadecanolide
- IUPAC
- oxacycloheptadecan-2-one
- English name
- 16-HEXADECANOLIDE
- Molecular formula
- C16H30O2
- Molecular weight
- 254.41
Names & synonyms
109-29-5OXACYCLOHEPTADECAN-2-ONECyclohexadecanolidehexadecanolactoneHexadecanolideJuniperic acid lactone16-Hexadecanolactone1,16-HexadecanolideDTXSID4047622NSC-3354664E2HO00C7DTXCID2027622
Show more names
juniper musconeCYCLOHEXADECENOLIDENSC 33546BRN 0148631
RefChem:786039203-662-016-HexadecanolideDihydroambrettolide1-oxacycloheptadecan-2-one1,16-Hexadecanolactone16-Hydroxyhexadecanoic acid lactoneMFCD00039668
Database identifiers
- CAS
109-29-5- PubChem CID
- 7984
- DTXSID
DTXSID4047622- ChEMBL
CHEMBL3189021- ChEBI
CHEBI:179821- UNII
- 64E2HO00C7
- EC Number
- 203-662-0
- Nikkaji
- J65.679H
Properties
Computed structural propertiesFilling in
- XLogP
- 6.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
CosmeticsCosmetics ingredient -> Fragrance
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Hexadecanolide) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 34 · 34-38 °C(lit.)
- Boiling point
- 188 °C · 188 °C / 15mmHg
- Density
- 0.94 · 0.94
- refractive index
- 20 · n20/D1.4680-1.4730
- FLAVIS Number
- 10.047 · 10.047 | Hexadecano-1,16-lactone
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 86.3% (271 of 314) of all reports.
Warning
H315 (13.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 314 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Oxacycloheptadecan-2-one
Hazard Traits - Fragrance Allergen
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Oxacycloheptadecan-2-one is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Oxacycloheptadecan-2-one 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)
Status: Active Update: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24078
Oxacycloheptadecan-2-one: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Oxacycloheptadecan-2-one: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (13.7%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RN9730000
- hs_code
- 2932.99.9090
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 75,044 lb
Consumer UsesFragrance
Industry UsesFragrance
Household Products
Cosmetics product ingredient: Oxacyclohepta-decan-2-one (Hexadecanolactone)
Information on 2 consumer products that contain Hexadecanolactone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Oxacycloheptadecan-2-one: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Uses16-Hexadecanolide is used in the manfacturing of perfumes. It acts as masking agents.
Uses16-Hexadecanolide may be used as a starting reagent in the synthesis of caeliferin A 16:0.
Preparation methods
PreparationBy the persulphuric acid (or other peracid) oxidation of cyclohexadecanone.
Upstream & downstream products
Upstream raw materials
Related reactions
10 records
Compound notes
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