기본 정보
- 표준 SMILES
COC(=O)CCCC(=O)OC- InChIKey
XTDYIOOONNVFMA-UHFFFAOYSA-N- 분자식
- C7H12O4
- 평균 분자량
- 160.17 g/mol
- 단동위원소 질량
- 160.07355886
이름 및 식별자
- 우선 이름
- Dimethyl Glutarate
- IUPAC
- dimethyl pentanedioate
- 현지명
- 플루탈산디메틸에스테르
- 영어명
- Dimethyl Glutarate
- 분자식
- C7H12O4
- 분자량
- 160.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1119-40-0- PubChem CID
- 14242
- DTXSID
DTXSID3025122- ChEMBL
CHEMBL1609626- UNII
- 1I9VFA346P
- EC Number
- 214-277-2
- Nikkaji
- J560F
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 125
실험 및 물리화학적 성질
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
물리화학적 성질
- 녹는점
- 13 °C · −13 °C(lit.)
- 끓는 점
- 96 · 96-103 °C15 mm Hg(lit.)
- 밀도
- 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
- 증기압
- 0.2 mm · 0.2 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.424(lit.)
- 인화점
- 218 °F · 218 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 4.3 g/L · 4.3g/L
- 물리적 상태
- 액체
- 색상
- 무색의
- 냄새
- 에스테르계 꽃무늬
- 폭발한계
- 0.9 · 0.9-7.9%(V)
- 수용성
- 53 g/L · 53g/L
- Merck
- 14 · 14,4473
- BRN
- 1771444 · 1771444
- Henry's Law Constant
- 1.5 · 1.5×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 안정성
- 안정적인. 타기 쉬운. 산, 염기, 환원제, 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 피부 컨디셔닝 - 보습제용제대전방지제
- 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℃
- NIST
- Dimethyl pentanedioate(1119-40-0)
- EPA
- Dimethyl glutarate (1119-40-0)
화학적 성질
CLEAR COLOURLESS LIQUID
안전 및 규제
GHS 분류
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]
유해성 정보
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
안전 및 보호
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)
독성 정보
규제 정보
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
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- 독성
- LD50 orally in Rabbit: 8191 mg/kg LD50 dermal Rabbit > 2250 mg/kg
- HS 번호
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 기존화학 물질
- KE-27978
- 자연 발화 온도
- 365 °C
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 1119-40-0(Hazardous Substances Data)
화학 및 산업
용도 및 제조
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
응용 분야
용도Dimethyl 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.
일반 설명Colorless liquid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
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