Basic information
- CAS
16493-80-4- Standard SMILES
CCCCC(CC)CCC(=O)O- InChIKey
PWKJMPFEQOHBAC-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
4-Ethyloctanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 4-Ethyloctanoic acid
- IUPAC
- 4-ethyloctanoic acid
- English name
- 4-Ethyloctanoic acid
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
4-Ethyloctanoic acid16493-80-4Octanoic acid, 4-ethyl-4-Ethylcaprylic acidF9ESD8LYSQFEMA NO. 3800DTXSID40864683RefChem:98908DTXCID40813171240-560-5MFCD00506494SCHEMBL180777
Show more names
Boldine Impurity 94-ethyl-octanoicaci4-Ethylcaprylicacid4-Ethyl ocanoic acid(4S)-4-ethyloctanoateOctanoicacid,4-ethyl-4-Ethyl ocatanoic acid4-Ethyloctanoic acid USP/EP/BP
FEMA 3800CHEBI:179551LMFA01030983s6039AKOS009157817CS-W016023AS-15968PD124098
Database identifiers
- CAS
16493-80-4- PubChem CID
- 61840
- DTXSID
DTXSID40864683- ChEMBL
CHEMBL1789171- ChEBI
CHEBI:179551- UNII
- F9ESD8LYSQ
- EC Number
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
FragrancesFragrance Ingredient (4-Ethyloctanoic acid) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.898-0.908
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water; soluble in hexane
soluble (in ethanol)
Boiling Point
110.00 °C. @ 1.00 mm Hg
110 °C (1 mm Hg)
Refractive Index1.430-1.439
Physical DescriptionLiquid; fruity, floral aroma
Physicochemical properties
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1447 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octanoic acid, 4-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 4-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 4-ethyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationOctanoic acid, 4-ethyl-: ACTIVE
Applications
OccurrenceReported present in boiled and cooked mutton, ewe fat, heated lamb and mutton fat, lamb fat, raw lamb and goat and sheep cheese.
UsesFive sulfur-containing flavor compounds were synthesized by the reaction of 4-ethyloctanoyl chloride with sulfur-containing alcohols or mercaptans. 4-ethyloctanoic acid is identified from flue-cured Virginia tobacco. Mainly used as daily flavor,food flavor,industrial flavor, nutrient, stabilizers, surfactants and emulsifiers.
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
济南远泽生物科技有限公司15063396929; 15063396929 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
清宁生物（江苏博泉生物科技有限公司）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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