Basic information
- CAS
5398-10-7- Standard SMILES
CCCCCCC(C(=O)OCC)C(=O)OCC- InChIKey
HSHMTDVEKPAEGS-UHFFFAOYSA-N- Molecular formula
- C13H24O4
- Average molar mass
- 244.33 g/mol
- Monoisotopic mass
- 244.16745924
Names & identifiers
- Preferred name
- Diethyl hexylmalonate
- IUPAC
- diethyl 2-hexylpropanedioate
- English name
- Diethyl hexylmalonate
- Molecular formula
- C13H24O4
- Molecular weight
- 244.33
Names & synonyms
Diethyl hexylmalonateDiethyl 2-hexylmalonatePropanedioic acid, hexyl-, diethyl esterMalonic acid, hexyl-, diethyl esterDTXSID80202282NSC 4571EINECS 226-425-3RefChem:133417DTXCID80124773226-425-3HSHMTDVEKPAEGS-UHFFFAOYSA-N5398-10-7
Show more names
Hexylmalonic acid diethyl esterhexyl-propanedioicacidiethylester2-hexylmalonic acid diethyl ester2-Hexylpropanedioic acid diethyl esterPropanedioic acid, 2-hexyl-, 1,3-diethyl ester
diethyl 2-hexylpropanedioatehexyl-malonic acid diethyl esterNSC-4571Hexylmalonic acid, diethyl ester1,3-diethyl 2-hexylpropanedioateDiethyl hexylpropanedioateKC6X952MMNSCHEMBL1433359
Database identifiers
- CAS
5398-10-7- PubChem CID
- 79385
- DTXSID
DTXSID80202282- UNII
- KC6X952MMN
- EC Number
- 226-425-3
- Nikkaji
- J111.665G
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 269 °C · 269°C (estimate)
- Density
- 0.9577 · 0.9577
- refractive index
- 1.4278 · 1.4278 (estimate)
- pka
- 13.04 · 13.04±0.59(Predicted)
- FDA UNII
- 6 X952MMN · KC6X952MMN
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
Regulatory InformationChemical: Propanedioic acid, hexyl-, diethyl ester
Other Safety InformationIMAP assessments - Propanedioic acid, hexyl-, diethyl ester: Human health tier I assessment
Chemistry & industry
Suppliers2 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
Related reactions
2 records
Compound notes
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