Basic information
- CAS
947-05-7- Standard SMILES
O=C1CCCCCCCCCCCO1- InChIKey
DQGSJTVMODPFBK-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- Oxacyclotridecan-2-one
- IUPAC
- oxacyclotridecan-2-one
- English name
- OXACYCLOTRIDECAN-2-ONE
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
Oxacyclotridecan-2-one947-05-7DodecanolactoneDTXSID70241569RefChem:168772DTXCID50164060628-269-5DQGSJTVMODPFBK-UHFFFAOYSA-N1-oxacyclotridecan-2-onedodecalactone36486-89-2Oxacyclotridecan-2-one, homopolymer
Show more names
omega-Dodecanolactone13-oxacyclotridecan-1-oneOxacyclotridecan-2-one 98%12-Hydroxydodecanoic acid lactone12-Hydroxydodecanoic acid 1,12-lactone
12-dodecanolidedodecanoliddodecanolidedodecan-12-olide2-oxacyclotridecan-1-oneSCHEMBL441434Oxacyclotridecan-2-one, 98%AR-1D1969
Database identifiers
- CAS
947-05-7- PubChem CID
- 70354
- DTXSID
DTXSID70241569- EC Number
- 628-269-5
- Nikkaji
- J254.029K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Oxacyclotridecan-_2-_one) -> IFRA transparency List
Physicochemical properties
- Melting point
- 2 · 2-3 °C (lit.)
- Boiling point
- 150 · 150-151 °C/23 mmHg (lit.)
- Density
- 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.472(lit.)
- Flash point
- 230 °F · >230 °F
- form
- liquid
- InChI
- 1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2
- InChIKey
- DQGSJTVMODPFBK-UHFFFAOYSA-N
- SMILES
- O=C1CCCCCCCCCCCO1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Oxacyclotridecan-2-one
Other Safety InformationIMAP assessments - Oxacyclotridecan-2-one: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
Applications
UsesOxacyclotridecan-2-one may be used in the synthesis of fatty acid derivative, (E)-11-methyl-12-octadecenoic acid.
General DescriptionOxacyclotridecan-2-one is a lactone (lauryl lactone). It is formed by the Baeyer-Villiger oxidation of cyclododecanone.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers12 total
Aladdin Scientific[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Related reactions
4 records
Compound notes
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