Hexanedioic acid, 1,6-dimethyl ester, mixt. with 1,4-dimethyl butanedioate and 1,5-dimethyl pentanedioate

HCID 125339
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
95481-62-2
Standard SMILES
COC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC
InChIKey
QYMFNZIUDRQRSA-UHFFFAOYSA-N
Molecular formula
C21H36O12
Average molar mass
480.5 g/mol
Monoisotopic mass
480.22067658

Names & identifiers

Preferred name
Hexanedioic acid, 1,6-dimethyl ester, mixt. with 1,4-dimethyl butanedioate and 1,5-dimethyl pentanedioate
IUPAC
dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate
English name
DIBASIC ESTER
Molecular formula
C21H36O12
Molecular weight
480.51

Names & synonyms

Estasol95481-62-2RefChem:786381Hexanedioic acid, 1,6-dimethyl ester, mixt. with 1,4-dimethyl butanedioate and 1,5-dimethyl pentanedioateDBE dibasic esterDibasic esterRDPEdimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioatePentanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl hexanedioateHexanedioic acid, dimethyl ester, mixt. with dimethyl butandedioate and dimethyl pentanedioateHexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioateSCHEMBL4450294
Show more names
DBEDIBASIC ACIDDibasic acid esterDivalent acid esterIMSOLmeso-Dibenzylaminosuccinic acidDBE,MDBE
QYMFNZIUDRQRSA-UHFFFAOYSA-NAS-88570dimethyl adipate dimethyl glutarate dimethyl succinatedimethyl butanedioate,dimethyl hexanedioate,dimethyl pentanedioate

Database identifiers

CAS
95481-62-2
PubChem CID
125339
EC Number
619-131-5、937-156-2

Properties

Computed structural properties

Topological polar surface area
158 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
12
Rotatable bonds
18
Heavy atoms
33

Physicochemical properties

Melting point
-20 °C · -20°C
Boiling point
196 · 196-225 °C(lit.)
Density
1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
vapor pressure
0.2 mm · 0.2 mm Hg ( 20 °C)
refractive index
20 · n20/D 1.424(lit.)
Flash point
212 °F · 212 °F

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 1 item

Hexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and Categories · 2 items

Acute Tox. 4 (93.3%)

Not Classified

Regulatory information

Regulatory Information · 1 item

Hexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Safety data

wgk
3
ridadr
UN 3265 8/PG 3
hs_code
3824 99 92
risk_code
38-41-36-36/37/38-3
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Uses & manufacturing

U.S. Production2021: 28,663 lb
Industry UsesSolvent
General Manufacturing InformationPaint and Coating Manufacturing
Applications · 1 item

UsesDibasic ester was commonly used as lubricants, solvents, plasticizers, additives, and spin finishes. It acts as a coating agent for magnet and enamel wires, magnetic memory discs, automobiles, coils, cans, sheets, industrial paint, et cetera.

Preparation methods · 1 item

PreparationUsing industrial byproducts mixed dicarboxylic acid (DBA) and methanol as raw materials, mixed diesters (DBE) were synthesized by catalysis with composite solid acid and PW12/SiO2, respectively. Comparison revealed that the synthesis conditions under both catalysts were: a methanol to DBA molar ratio of 3.5, a catalyst dosage of 2% of the DBA mass, a reaction time of 4 h, and a water-carrying agent dosage of 50 mL/100 g DBA. Under these conditions, the yields of DIBASIC ESTER under both catalysts were close to 85%, and the total mass fraction of the esters was above 98.6%. Furthermore, when both catalysts were reused five times, the yield of DIBASIC ESTER was greater than 70%.

Suppliers100 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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