monoMethyl adipate (HCID 12328)

概要

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.

名称と識別子

優先名称: monoMethyl adipate
IUPAC: 6-methoxy-6-oxohexanoic acid
現地名: ヘキサン二酸1-メチル
英語名: Monomethyl adipate
分子式: C7H12O4
分子量: 160.17

名称と別名

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

名称をさらに表示

ヘキサン二酸1-メチルアジピン酸1-メチルアジピン酸水素1-メチルヘキサン二酸水素1-メチルアジピン酸モノメチルアジピン酸水素メチルヘキサン二酸モノメチルアジピンサンモノメチルアジピン酸モノ-メチル6-メトキシ-6-オキソヘキサン酸Adipic acid monomethNSC55113NSC-55113METHYL ADIPATEMethyladipinateMONO-METHYL ADIPATE

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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.7
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 11
形式電荷: 0
複雑度: 141

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesBoiling point

Physical Description · 3 件

Liquid

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

Solid

物理化学的性質

融点: 7 · 7-9 °C (lit.)
沸点: 162 °C/10 · 162 °C/10 mmHg (lit.)
比重(密度): 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
蒸気圧: 1.48 Pa · 1.48Pa at 25℃
屈折率: 20 · n20/D 1.441(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Sparingly), Methanol (Slightly)
外見: 液体
酸解離定数(Pka): 4.69 · 4.69±0.10(Predicted)
色: 無色透明
水溶解度: 水と混和しないか、または混合しにくい。
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 データベース: 627 · 627-91-8(CAS DataBase Reference)
NISTの化学物質情報: Hexanedioic acid, monomethyl ester(627-91-8)
EPAの化学物質情報: Monomethyl adipate (627-91-8)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 3 件

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.

危険有害性情報

Regulatory Information · 4 件

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

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29171290
risk_code: 36/37/38
化審法: (2)-861
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 24/25-36-26
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

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

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Hexanedioic acid, 1-methyl ester: ACTIVE

応用分野 · 1 件

使用Methyl 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.

上流・下流製品情報

下流製品

16-メチルヘプタデカン酸 6-オキソヘキサン酸メチル TRANS‐13‐ドコセン酸メチル標準品 cis-13-ドコセン酸メチルセバシン酸ジメチルアジピン酸クロリドアジピン酸ジメチルブタン二酸1-メチル Hexanedioic acid, monomethyl ester, sodium salt

サプライヤー50 社

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]

補足説明

定義ChEBI: 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.