Basic information
- CAS
4337-65-9- Standard SMILES
CCCCC(CC)COC(=O)CCCCC(=O)O- InChIKey
MBGYSHXGENGTBP-UHFFFAOYSA-N- Molecular formula
- C14H26O4
- Average molar mass
- 258.35 g/mol
- Monoisotopic mass
- 258.18310931
Overview
Mono(2-ethylhexyl) adipate is a clear thick slightly yellow liquid. (NTP, 1992)
Names & identifiers
- Preferred name
- Mono(2-ethylhexyl) adipate
- IUPAC
- 6-(2-ethylhexoxy)-6-oxohexanoic acid
- English name
- 2-ethylhexyl hydrogen adipate
- Molecular formula
- C14H26O4
- Molecular weight
- 258.35
Names & synonyms
2-Ethylhexyl hydrogen adipate4337-65-9Mono(2-ethylhexyl) adipate2-ethylhexyl adipateMono-2-ethylhexyl adipate6-((2-Ethylhexyl)oxy)-6-oxohexanoic acidCCRIS 4296Hexanedioic acid, mono(2-ethylhexyl) ester6-[(2-Ethylhexyl)oxy]-6-oxohexanoic acidEINECS 224-386-7D01X12CH07DTXSID3025679
Show more names
Hexanedioic acid, mono(2-ethylhexyl)esterMEHAHEXANEDIOICACID,MONO(2-ETHMONO-(2-ETHYLHEXYL)ADIPATEAdipic acid 1-(2-ethylhexyl) ester6-(2-ethylhexoxy)-6-oxohexanoic acid6-(2-ethylhexoxy)-6-oxo-hexanoic acid6-(2-ethylhexoxy)-6-keto-hexanoic acid
ADIPIC ACID, 2-ETHYLHEXYL ESTERADIPIC ACID, MONO(2-ETHYLHEXYL) ESTERHEXANEDIOIC ACID, 1-(2-ETHYLHEXYL) ESTERMono2ethylhexyl adipateRefChem:8192232Ethylhexyl hydrogen adipateMono(2ethylhexyl) hexanedioateAdipic acid, 2ethylhexyl ester
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 238
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
PlasticizersPlasticizer
Solubilityless than 1 mg/mL at 70 °F (NTP, 1992)
Flash Pointgreater than 200 °F (NTP, 1992)
Physical Description
Mono(2-ethylhexyl) adipate is a clear thick slightly yellow liquid. (NTP, 1992)
Clear slightly yellow liquid; [CAMEO]
Collision Cross Section177.32 Ų [M+Na]+
Physicochemical properties
- Boiling point
- 167 °C · 167 °C
- Density
- 0.9897 g/cm3 · 0.9897 g/cm3
- pka
- 4.68 · 4.68±0.10(Predicted)
- LogP
- 3.845 · 3.845 (est)
- FDA UNII
- 1 X12CH07 · D01X12CH07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Reactivity Profile
MONO(2-ETHYLHEXYL) ADIPATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsInsoluble in water.
Safety & protection
Fire FightingFires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Chemistry & industry
Uses & manufacturing
UsesUsed in organic synthesis and as a plasticizer; [NTP]
Applications
General DescriptionClear thick slightly yellow liquid.
Upstream & downstream products
Upstream raw materials
Suppliers15 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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