基本情報
- CAS
1119-40-0- 標準SMILES
COC(=O)CCCC(=O)OC- InChIKey
XTDYIOOONNVFMA-UHFFFAOYSA-N- 分子式
- C7H12O4
- 平均分子量
- 160.17 g/mol
- 単同位体質量
- 160.07355886
名称と識別子
- 優先名称
- Dimethyl Glutarate
- IUPAC
- dimethyl pentanedioate
- 現地名
- グルタル酸ジメチル
- 英語名
- Dimethyl Glutarate
- 分子式
- C7H12O4
- 分子量
- 160.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
1119-40-0- PubChem CID
- 14242
- DTXSID
DTXSID3025122- ChEMBL
CHEMBL1609626- UNII
- 1I9VFA346P
- EC Number
- 214-277-2
- Nikkaji
- J560F
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 0
- 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
- 125
実験および物理化学的性質
Density
1.087 (USCG, 1999) - Denser than water; will sink
1.0876 @ 20 °C/4 °C
1.087
Flash Point
218 °F (USCG, 1999)
103 °C
218 °F
Boiling Point
199.4 to 203 °F at 13 mmHg (USCG, 1999)
213.5-214 °C @ 752 MM HG; 93.5-94.5 °C @ 13 MM HG
199.4-203 °F
Physical Description
Dimethyl glutarate is a colorless liquid. (USCG, 1999)
Liquid; CBI
Liquid with an agreeable odor; [HSDB]
Colorless liquid
Ionization Efficiency
Positive
2.58
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
1105;1099;1100;1102;1104;1106;1107;1108;1109;1104.5;1103;1103;1105;1102;1109.4
1139.8;1140;1135;1134;1134;1135;1139;1135.9;1131.4;189.9
1699;1687;1667;1690;1687
物理化学的性質
- 融点
- 13 °C · −13 °C(lit.)
- 沸点
- 96 · 96-103 °C15 mm Hg(lit.)
- 比重(密度)
- 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.2 mm · 0.2 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.424(lit.)
- 闪点
- 218 °F · 218 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 4.3 g/リットル · 4.3g/リットル
- 外見
- 液体
- 色
- 無色透明
- 臭い (Odor)
- エステリーフローラル
- 爆発限界(explosive limit)
- 0.9 · 0.9-7.9%(V)
- 水溶解度
- 53 g/リットル · 53g/リットル
- 凝固点
- -42.5 ℃ · -42.5℃
- Merck
- 14 · 14,4473
- BRN
- 1771444 · 1771444
- Henry's Law Constant
- 1.5 · 1.5×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 安定性
- 安定。可燃性。酸、塩基、還元剤、酸化剤と相容れない。
- 化粧品成分の機能
- 皮膚コンディショニング剤 - 保湿剤溶媒帯電防止
- InChI
- 1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
- InChIKey
- XTDYIOOONNVFMA-UHFFFAOYSA-N
- SMILES
- COC(=O)CCCC(=O)OC
- LogP
- 0.49 at · 0.49 at 20℃
- CAS データベース
- 1119 · 1119-40-0(CAS DataBase Reference)
- NISTの化学物質情報
- Dimethyl pentanedioate(1119-40-0)
- EPAの化学物質情報
- Dimethyl glutarate (1119-40-0)
化学的性質
化学的特性CLEAR COLOURLESS LIQUID
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 95.5% (998 of 1045) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 998 of 1045 companies (only 4.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1045 reports by companies from 11 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 998 of 1045 reports by companies.;There are 8 notifications provided by 47 of 1045 reports by companies with hazard statement code(s).;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.
Warning
H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects];H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H402: Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard]
危険有害性情報
Regulatory Information
Chemical: Pentanedioic acid, dimethyl ester
Pentanedioic acid, 1,5-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanedioic acid, 1,5-dimethyl 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: 22-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5377
Dimethyl glutarate: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
DIMETHYL GLUTARATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Hazard Classes and Categories
Not Classified
Specific target organ toxicity - Single exposure - Category 3 (Narcotic effects);Specific target organ toxicity - Repeated exposure - Category 2 (respiratory organs);Hazardous to the aquatic environment (Acute) - Category 3
安全と保護具
First Aid
INHALATION: Call for medical aid. Remove the victim to fresh air. If not breathing give artificial respiration. If breathing is difficult give oxygen.;EYES: Flush immediately with copious amounts of water for at least 15 minutes.;SKIN: Wash immediately with soap and copious amounts of water for at least 15 minutes. (USCG, 1999)
毒性情報
法規制情報
Regulatory Information
Chemical: Pentanedioic acid, dimethyl ester
Pentanedioic acid, 1,5-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanedioic acid, 1,5-dimethyl 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: 22-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5377
Dimethyl glutarate: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 1
- tsca
- TSCA listed
- 毒性
- LD50 orally in Rabbit: 8191 mg/kg LD50 dermal Rabbit > 2250 mg/kg
- hs_code
- 29171990
- risk_code
- 36/37/38
- 化審法
- (2)-857, (2)-925
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 自然発火温度
- 365 °C
- ストレージクラス
- 10 - Combustible liquids
- 有毒物質データの
- 1119-40-0(Hazardous Substances Data)
化学と産業
用途と製造
Uses
CIR ingredient: Dimethyl Glutarate
Used to make polyester and polyamide resins; [HSDB]
CHEM INT FOR EPICHLOROHYDRIN-POLYAMIDE RESINS FOR PAPER
CHEM INT FOR POLYESTER RESINS (COATINGS, PLASTICIZERS)
CHEM INT FOR POLYAMIDE RESINS
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 25,000,000 - <40,000,000 lb;2022: 25,000,000 - <40,000,000 lb;2021: 40,000,000 - <55,000,000 lb;2020: 25,000,000 - <40,000,000 lb
(1977) AT LEAST 9.08X10+8 GRAMS
(1981) No Data
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Fragrance Ingredients
Cosmetics -> Solvent; Emollient; Antistatic
General Manufacturing Information
Paper Manufacturing;Plastics Product Manufacturing;Soap, Cleaning Compound, and Toilet Preparation Manufacturing;Wood Product Manufacturing;Petroleum Lubricating Oil and Grease Manufacturing;Transportation Equipment Manufacturing;Printing Ink Manufacturing;Services;Asphalt Paving, Roofing, and Coating Materials Manufacturing;Wholesale and Retail Trade;Paint and Coating Manufacturing;Synthetic Dye and Pigment Manufacturing;Fabricated Metal Product Manufacturing;All Other Chemical Product and Preparation Manufacturing;Construction;Furniture and Related Product Manufacturing;Not Known or Reasonably Ascertainable;Printing and Related Support Activities;Adhesive Manufacturing
Pentanedioic acid, 1,5-dimethyl ester: ACTIVE
応用分野
使用Dimethyl glutarate is applied as paint and graffiti removers, nail polish removers, hand cleaners, adhesives, sealants and caulks, automotive cleaning products, bathroom and tile cleaners, general purpose cleaners, spot removers, floor maintenance products.
一般的な説明Colorless liquid.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義本品は、グルタル酸とメチルアルコールのジエステルであり、次の化学式で表される。
関連反応
化合物ノート
読み込み中…