1-Ethyl hexanedioate

HCID 12295CAS 626-86-8
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.6
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
7
Heavy atoms
12

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南杰诚生物科技有限公司18669572301 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Related reactions

9 records
New reaction record

Linked notes

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