Basic information
- CAS
624-13-5- Standard SMILES
CCCCCCCC(=O)OCCC- InChIKey
IDHBLVYDNJDWNO-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Overview
Propyl octanoate is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Propyl octanoate
- IUPAC
- propyl octanoate
- English name
- PROPYL CAPRYLATE
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
Propyl octanoateOctanoic acid, propyl esterVU5LA9XGW7n-propyl octanoaten-Propyl n-octanoateNSC-23736DTXSID9060782CHEBI:873744-02-00-00987 (Beilstein Handbook Reference)RefChem:176511DTXCID1043330210-830-7
Show more names
Bitter-propylPropyloctanoatPROPYL-OCTANOATEPropyln-Octanoate>3-PROPYLOCTANOIC ACIDoctanoicacidpropylester
IDHBLVYDNJDWNO-UHFFFAOYSA-N624-13-5Propyl caprylatePropyl n-Octanoateoctanoic acid propyl esterMFCD00056317EINECS 210-830-7NSC 23736
Database identifiers
- CAS
624-13-5- PubChem CID
- 69351
- DTXSID
DTXSID9060782- ChEBI
CHEBI:87374- UNII
- VU5LA9XGW7
- EC Number
- 210-830-7
- Nikkaji
- J115.086C
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -46.2 °C · -46.2°C
- Boiling point
- 226 °C · 226°C(lit.)
- Density
- 0.8659 · 0.8659
- refractive index
- 1.419 to · 1.4190 to 1.4230
- FLAVIS Number
- 9.816 · 09.816 | Propyl octanoate
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 100 % · at 100.00 %. coconut caco gin
- Odor Type
- coconut
- Cosmetics Ingredients Functions
- PERFUMING
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 2.5% (1 of 40) of reports.
Warning
H315 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octanoic acid, propyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, propyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)
Safety data
- tsca
- TSCA listed
- rtecs
- RH0786500
- hs_code
- 2915.90.5050
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationOctanoic acid, propyl ester: INACTIVE
Applications
UsesPropyl n-octanoate is an ester compound with a fruity odor commonly used as a flavoring agent in the food and beverage industry. Furthermore, it can also be used as a solvent or intermediate in various industrial applications. Its unique chemical properties make it an important ingredient in a variety of commercial products, including perfumes, lotions and hair care products.
Suppliers52 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…