Grundinformationen
- Standard-SMILES
O=C1CCCCCCCCCCCCCCO1- InChIKey
FKUPPRZPSYCDRS-UHFFFAOYSA-N- Summenformel
- C15H28O2
- Durchschnittliche Molmasse
- 240,38 g/mol
- Monoisotopische Masse
- 240,20893014
Überblick
Cyclopentadecanolide is a macrolide.
Namen und Bezeichner
- Bevorzugter Name
- Pentadecalactone
- IUPAC
- oxacyclohexadecan-2-one
- Lokaler Name
- Pentadecan-15-olid
- Englischer Name
- Cyclopentadecanolide
- Summenformel
- C15H28O2
- Molmasse
- 240.38
Namen und Synonyme
Oxacyclohexadecan-2-one106-02-5CyclopentadecanolideExaltolidePentalidePentadecan-15-olideMuskolactoneThibetolidePENTADECALACTONEomega-PentadecalactoneFEMA No. 2840OK17S3S98K
Weitere Namen anzeigen
PENTADECANOLIDEExaltolide Totalω-PentadecalactoneMuskalactoneFEMA 2840
DTXSID6044359NSC-36763EXALTEXDTXCID4024359Pentadecanoic acid, 15-hydroxy-, xi-lactoneCPE-21515-Hydroxypentadecanoic acid-epsilon-lactoneRefChem:857011
Datenbank-Bezeichner
- CAS
106-02-5- PubChem CID
- 235414
- DTXSID
DTXSID6044359- ChEMBL
CHEMBL3560504- ChEBI
CHEBI:177420- UNII
- OK17S3S98K
- EC Number
- 203-354-6
- Nikkaji
- J4.546B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 189
Experimentelle und physikochemische Eigenschaften
CosmeticsMasking
SpringerMaterials PropertiesBoiling point
Fragrances
Fragrance substance (Cyclopentadecanolide) -> IFRA amendment 49
Fragrance Ingredient (omega-Pentadecalactone) -> IFRA transparency List
Fragrance -> musk
LogP6.100
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point137.00 °C. @ 2.00 mm Hg
Melting Point52 - 53 °C
Physical Description
CBI; Liquid
Solid
white to pale yellow solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 34 · 34-38 °C(lit.)
- Siedepunkt
- 137 °C2 · 137 °C2 mm Hg(lit.)
- Dichte
- 0.918 g/mL · 0.918 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.085 Pa · 0.085Pa at 25℃
- Brechungsindex
- 1.47 · 1.4700
- FEMA
- 2840 · 2840 | OMEGA-PENTADECALACTONE
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform, Ethyl Acetate, Methanol (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. musk animal powdery natural fruity
- Geruchsart
- musk
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Soluble in alcohol, dipropylene glycol. Insoluble in water.
- Merck
- 14 · 14,3910
- JECFA Number
- 239 · 239
- BRN
- 143710 · 143710
- Henry's Law Constant
- 4 · 4.0×10-3 mol/(m3Pa) at 25℃, Amoore and Buttery (1978)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCEPERFUMING
- InChI
- 1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
- InChIKey
- FKUPPRZPSYCDRS-UHFFFAOYSA-N
- SMILES
- O=C1CCCCCCCCCCCCCCO1
- LogP
- 5.79 at · 5.79 at 25℃
- CAS Datenbank
- 106 · 106-02-5(CAS DataBase Reference)
- NIST chemische Informationen
- -2 · Oxacyclohexadecan-2-one(106-02-5)
- EPA chemische Informationen
- -2 · Oxacyclohexadecan-2-one (106-02-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 14.8% (270 of 1826) of reports.
Warning
H317 (13.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1826 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Gefahrenhinweise
Regulatory Information
Chemical: Oxacyclohexadecan-2-one
Regulation (EC) No 1831/2003 (amended)
Oxacyclohexadecan-2-one is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Oxacyclohexadecan-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: 01-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5937
Oxacyclohexadecan-2-one: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Oxacyclohexadecan-2-one: Human health tier I assessment
Hazard Classes and Categories
Skin Sens. 1 (13.5%)
Hazardous to the aquatic environment (Long-term) - Category 4
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29322090
- RTECS-Nr.
- RN9775000
- Toxizität
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Levenstein, 1974).
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
U.S. Production2023: 1,000,000 - <5,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
Cyclopentadecanolide
Angelica lactone; Cyclopentadecanolide; 15-Hydroxypentadecanoic acid, Ï-lactone; Oxacyclohexadecan-2-one; Pentadecalactone; Ï-Pentadecalactone; Pentadecanolide; Cyclopentadecanolid Supra (commercial name); Exaltex (commercial name); Exaltolide (commercial name); Macrolide (commercial name); Muskalactone (commercial name); Pentalide (commercial name); Thibetolide (commercial name)
IFRA_STD_026.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 44 consumer products that contain Pentadecalactone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Oxacyclohexadecan-2-one: ACTIVE
Restriction Limits in the Finished Product (%)
0.42 [Products applied to the lips]
0.13 [Products applied to the axillae]
2.5 [Products applied to the face/body using fingertips]
2.4 [Products related to fine fragrances]
0.6 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.6 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
OccurrenceOriginally reported found in the essential oil from angelica roots.
VerwendenAs a fixative in perfumery.
Darstellung
synthetischeThe main industrial syntheses start from compounds produced from cyclododecatriene: either by ring expansion of cyclododecanone or by depolymerization of polyesters of 15-hydroxypentadecanoic acid (from 1,12-dodecanediol).
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