CAS 627-91-8 monoMethyl adipate (HCID 12328)

Overview

Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.

Names & identifiers

Preferred name: monoMethyl adipate
IUPAC: 6-methoxy-6-oxohexanoic acid
English name: Monomethyl adipate
Molecular formula: C7H12O4
Molecular weight: 160.17

Names & synonyms

Monomethyl adipate627-91-86-Methoxy-6-oxohexanoic acidAdipic acid monomethyl esterMethyl hydrogen adipateMethyl hemiadipateHexanedioic acid, monomethyl esterMonomethyl 1,6-hexanedioateAdipic acid, monomethyl esterMethyl 5-carboxypentanoate5-Carbomethoxypentanoic acidHexanedioic acid, 1-methyl ester

Show more names

Adipic acid monomethNSC55113NSC-55113METHYL ADIPATEMethyladipinateMONO-METHYL ADIPATE

1-methyl ester Hexanedioic acidDTXSID9044451NSC 9389Methyl hexanedioateNSC 55113Adipic acid, monomethyl ester (8CI)DTXCID702445162S39VHD01

Database identifiers

CAS: 627-91-8
PubChem CID: 12328
DTXSID: DTXSID9044451
ChEMBL: CHEMBL3183809
ChEBI: CHEBI:70855
UNII: 62S39VHD01
EC Number: 211-019-0
Nikkaji: J21.775A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesBoiling point

Physical Description · 3 items

Liquid

Clear light yellow viscous liquid; mp = 7-9 deg C; [Sigma-Aldrich MSDS]

Solid

Physicochemical properties

Melting point: 7 · 7-9 °C (lit.)
Boiling point: 162 °C/10 · 162 °C/10 mmHg (lit.)
Density: 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
vapor pressure: 1.48 Pa · 1.48Pa at 25℃
refractive index: 20 · n20/D 1.441(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Liquid
pka: 4.69 · 4.69±0.10(Predicted)
color: Clear colorless
Water Solubility: Not miscible or difficult to mix with water.
BRN: 1766411 · 1766411
InChI: 1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N
SMILES: COC(=O)CCCCC(O)=O
LogP: 0.5 · 0.500 (est)
CAS DataBase Reference: 627 · 627-91-8(CAS DataBase Reference)
FDA UNII: 62 S39VHD01 · 62S39VHD01
NIST Chemistry Reference: Hexanedioic acid, monomethyl ester(627-91-8)
EPA Substance Registry System: Monomethyl adipate (627-91-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29171290 · 29171290
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 93% (40 of 43) of all reports.

Not Classified

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: Hexanedioic acid, monomethyl ester

Hexanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1-methyl ester 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)

Status: Active Update: 04-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23780

Hexanedioic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29171290
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36-26
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
REACH Registrations: Inactive
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 1,000,000 - <5,000,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Hexanedioic acid, 1-methyl ester: ACTIVE

Applications · 1 item

UsesMethyl hydrogen adipate is a useful synthetic intermediate. It can be used to prepare 1,3,4-thiadiazole hydroxamic acid derivatives as novel histone deacetylase inhibitors which show potential antitumor activities. It can be also used to synthesize mannose-linked biphenylylacetic acid derivatives as novel inhibitors of selectin-mediated cell adhesion.

Upstream & downstream products

Downstream products

Suppliers100 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]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.