基本情報
- 標準SMILES
C=CCOCC(CC)(CO)COCC=C- InChIKey
BDKDHWOPFRTWPP-UHFFFAOYSA-N- 分子式
- C12H22O3
- 平均分子量
- 214.3 g/mol
- 単同位体質量
- 214.15689456
名称と識別子
- 優先名称
- Trimethylolpropane diallyl ether
- IUPAC
- 2,2-bis(prop-2-enoxymethyl)butan-1-ol
- 現地名
- 2,2-ビス(アリルオキシメチル)-1-ブタノール (モノ-, トリ-置換体含む)
- 英語名
- Trimethylolpropane diallyl ether
- 分子式
- C12H22O3
- 分子量
- 214.3
名称と別名
名称をさらに表示
データベース識別子
- CAS
682-09-7- PubChem CID
- 61196
- DTXSID
DTXSID7044976- ChEMBL
CHEMBL3184580- UNII
- Q58WDK0444
- EC Number
- 211-661-1
- Nikkaji
- J53.875B
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 38.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 10
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 164
実験および物理化学的性質
物理化学的性質
- 沸点
- 135 °C/13 · 135 °C/13 mmHg (lit.)
- 比重(密度)
- 0.955 g/mL · 0.955 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.17 · 0.17-0.23Pa at 25℃
- 屈折率
- 20 · n20/D 1.458(lit.)
- 闪点
- 230 °F · >230 °F
- 水溶解度
- Practically insoluble in water
- 外見
- Viscous
- 酸解離定数(Pka)
- 14.62 · 14.62±0.10(Predicted)
- 比重
- 0.955 · 0.955
- 色
- Colorless to Light yellow
- 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℃
- 表面張力
- 50 mN/m · 50mN/m at 1g/L and 20℃
- CAS データベース
- 682 · 682-09-7(CAS DataBase Reference)
- EPAの化学物質情報
- Trimethylolpropane diallyl ether (682-09-7)
安全と法規制
GHS分類
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.
危険有害性情報
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.
法規制情報
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.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TY6667000
- hs_code
- 29094990
- risk_code
- 36/37/38
- 化審法
- (2)-427
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
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
応用分野
使用TMPAE 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.
一般的な説明Trimethylolpropane 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.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
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