Basic information
- CAS
816-19-3- Standard SMILES
CCCCC(CC)C(=O)OC- InChIKey
KICUISADAVMYCJ-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- Methyl 2-ethylhexanoate
- IUPAC
- methyl 2-ethylhexanoate
- English name
- methyl 2-ethylhexanoate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Methyl 2-ethylhexanoateHexanoic acid, 2-ethyl-, methyl ester2-Ethylhexanoic Acid Methyl Ester2-Ethyl-methyl ester hexanoic acidEINECS 212-429-2UNII-3100891M19AI3-33653DTXSID9052559KICUISADAVMYCJ-UHFFFAOYSA-EC 212-429-2Methyl ester of 2-ethylhexanoic acid3100891M19
Show more names
Fomesafen Impurity 3 (Fluoroglycofen-ethyl)
RefChem:157333DTXCID0031132212-429-2InChI=1/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3KICUISADAVMYCJ-UHFFFAOYSA-N816-19-3Hexanoic acid,2-ethyl-, methyl esterMFCD00043849
Database identifiers
- CAS
816-19-3- PubChem CID
- 102491
- DTXSID
DTXSID9052559- ChEMBL
CHEMBL1762665- UNII
- 3100891M19
- EC Number
- 212-429-2
- Nikkaji
- J124.052H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Hexanoic acid, 2-ethyl-, methyl ester) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 82 °C · 82 °C(Press: 24 Torr)
- Density
- 0.8719 g/cm3 · 0.8719 g/cm3
- vapor pressure
- 5.8 hPa · 5.8hPa at 25℃
- refractive index
- 1.414 · 1.414
- storage temp.
- Store at room temperature
- Appearance
- Colorless to light yellow Liquid
- Water Solubility
- 202 mg/L · 202mg/L at 20℃
- LogP
- 3.37 at · 3.37 at 30℃
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3100891 M19 · 3100891M19
- EPA Substance Registry System
- 2 · Hexanoic acid, 2-ethyl-, methyl ester (816-19-3)
- Symbol(GHS)
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
H226 (68.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 2-ethyl-, methyl ester
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: Methyl 2-ethylhexanoate (EC: 212-429-2)
Hazard Classes and CategoriesFlam. Liq. 3 (68.3%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H315-H226
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 3 consumer products that contain Methyl 2-ethylhexanoate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationHexanoic acid, 2-ethyl-, methyl ester: ACTIVE
Suppliers35 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
Related reactions
8 records
Compound notes
Loading…