1-Ethyl hexanedioate
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Basic information
- CAS
626-86-8- Standard SMILES
CCOC(=O)CCCCC(=O)O- InChIKey
UZNLHJCCGYKCIL-UHFFFAOYSA-N- Molecular formula
- C8H14O4
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.08920893
Names & identifiers
- Preferred name
- 1-Ethyl hexanedioate
- IUPAC
- 6-ethoxy-6-oxohexanoic acid
- English name
- Monoethyl Adipate
- Molecular formula
- C8H14O4
- Molecular weight
- 174.19
Names & synonyms
Adipic acid monoethyl ester626-86-8DTXSID708623191-Ethyl hexanedioateRefChem:596213DTXCID10811104210-966-76-Ethoxy-6-oxohexanoic acidMonoethyl adipateEthyl hydrogen adipateHexanedioic acid, monoethyl esterMonoethyl hexanedioate
Show more names
JACS-626-86-8EthyladylinateETHYLADIPATEMONEETHYL ADIPATE MONOAdipic acid monoethymonoethylhexanedioateMonoethyl Adipate >
Monoethyladipic acid esterMFCD00004419ADIPIC ACID, MONOETHYL ESTERHexanoic acid, monoethyl esterMono-ethyl adipateMonoethyl Hexanedioate; NSC 8877NSC 8877EINECS 210-966-7
Database identifiers
- CAS
626-86-8- PubChem CID
- 12295
- DTXSID
DTXSID70862319- EC Number
- 210-966-7
- Nikkaji
- J21.767K
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 28 · 28-29 °C (lit.)
- Boiling point
- 180 °C/18 · 180 °C/18 mmHg (lit.)
- Density
- 0.98 g/mL · 0.98 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.439(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator
- solubility
- 2 O: · H2O: soluble50mg/mL, clear, colorless
- pka
- 4.69 · 4.69±0.10(Predicted)
- form
- Solid
- color
- Off-White
- Specific Gravity
- 0.98 · 0.980
- Water Solubility
- Soluble in water.
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AV2030000
- hs_code
- 29171200
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanedioic acid, 1-ethyl ester: INACTIVE
Applications
UsesAdipic acid monoethyl ester is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
9 records
Compound notes
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