기본 정보
- 표준 SMILES
C=CCOCC(CC)(CO)COCC=C- InChIKey
BDKDHWOPFRTWPP-UHFFFAOYSA-N- 분자식
- C12H22O3
- 평균 분자량
- 214.3 g/mol
- 단동위원소 질량
- 214.15689456
이름 및 식별자
- 우선 이름
- Trimethylolpropane diallyl ether
- IUPAC
- 2,2-bis(prop-2-enoxymethyl)butan-1-ol
- 현지명
- 트리메틸올프로판디알릴에테르
- 영어명
- Trimethylolpropane diallyl ether
- 분자식
- C12H22O3
- 분자량
- 214.3
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
682-09-7- PubChem CID
- 61196
- DTXSID
DTXSID7044976- ChEMBL
CHEMBL3184580- UNII
- Q58WDK0444
- EC Number
- 211-661-1
- Nikkaji
- J53.875B
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 38.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 164
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 135 °C/13 · 135 °C/13 mmHg (lit.)
- 밀도
- 0.955 g/mL · 0.955 g/mL at 25 °C (lit.)
- 증기압
- 0.17 · 0.17-0.23Pa at 25℃
- 굴절률
- 20 · n20/D 1.458(lit.)
- 인화점
- 230 °F · >230 °F
- 수용성
- 물에 거의 녹지 않음
- 물리적 상태
- Viscous
- 산도 계수 (pKa)
- 14.62 · 14.62±0.10(Predicted)
- Specific Gravity
- 0.955 · 0.955
- 색상
- 무색~연황색
- InChI
- 1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3
- InChIKey
- BDKDHWOPFRTWPP-UHFFFAOYSA-N
- SMILES
- CCC(CO)(COCC=C)COCC=C
- LogP
- 1.4 · 1.4-3 at 20-25℃
- 표면장력
- 50 mN/m · 50mN/m at 1g/L and 20℃
- EPA
- Trimethylolpropane diallyl ether (682-09-7)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25.8% (171 of 663) of reports.
Warning
H315 (74.2%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (74.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (74.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 663 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 171 of 663 reports by companies.;There are 5 notifications provided by 492 of 663 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.
유해성 정보
Regulatory Information
Chemical: 1-Butanol, 2,2-bis[(2-propenyloxy)methyl]-
1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]- 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: 17-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/1894
1-Butanol, 2,2-bis(2-propenyloxy)methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
규제 정보
Regulatory Information
Chemical: 1-Butanol, 2,2-bis[(2-propenyloxy)methyl]-
1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]- 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: 17-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/1894
1-Butanol, 2,2-bis(2-propenyloxy)methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TY6667000
- HS 번호
- 29094990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-03424
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing Information
Paint and Coating Manufacturing
1-Butanol, 2,2-bis[(2-propen-1-yloxy)methyl]-: ACTIVE
응용 분야
용도TMPAE can be used in the synthesis of isophorone diisocyanate (IPDI) based tetracene monomers which can further be used in the formation of polymer dispersed liquid crystals. It can also be used in the synthesis of allyl ether based dendrimers that find potential usage in coatings.
일반 설명Trimethylolpropane diallyl ether (TMPAE) is an unsaturated allyl ether that can be synthesized by Williamson esterification reaction in the presence of trimethylolpropane, sodium hydroxide, and allyl chloride as starting materials.
상·하류 제품 정보
상류 원료
공급사50 곳
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