化工社化工社 化学情報印刷レポート · 研究参考用
2,2-ジメチル-1,3-プロパンジオール
2,2-ジメチル-1,3-プロパンジオール · 2,2-ジメチルプロパン-1,3-ジオール · 2,2-ジメチルトリメチレングリコール · ネオペンチルグリコール · ネオール · ネオペンチルグリコル · 2-2,ジメチル-1,3-プロパンジオ-ル · ２，２ジメチルプロパン１，３ジオル
識別子と物理属性
| CAS No. | 126-30-7 |
|---|---|
| 分子式 | C5H12O2 |
| 平均分子量 | 104.15 g/mol |
| 単同位体質量 | 104.08372962 g/mol |
| SMILES | CC(C)(CO)CO |
| InChIKey | SLCVBVWXLSEKPL-UHFFFAOYSA-N |
| PubChem CID | 31344 |
| ChEMBL | CHEMBL3184801 |
| ChEBI | CHEBI:143768 |
| EC No. | 204-781-0 |
| DTXSID | DTXSID8027036 |
| 現地名 | 2,2-ジメチル-1,3-プロパンジオール |
化学・物理的性質
| XLogP | 0 |
|---|---|
| 極性表面積 | 40.5 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 44 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Boiling point |
| LogP（分配係数） | log Kow = 0.12-0.84 |
| 臭い | Sweetish |
| 密度 | 1.1 g/cu cm1.1 g/cm³Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01.06 @25 °C |
| Color/Form | Needles from benzeneCrystalline solid |
| 溶解度 | In water, 83 g/100 mL at 20 °CSolubility in water approximately 65% wet weightSoluble in waterFreely soluble in alcohol, etherFor more Solubility (Complete) data for Neopentyl glycol (6 total), please visit the HSDB record page.Solubility in water, g/100ml at 20 °C: 83830g/リットル830g/L(20℃) |
| 引火点 | 225 °F (USCG, 1999)265 °F (129 °C) (open cup)107 °C |
| 沸点 | 406.4 °F at 760 mmHg (USCG, 1999)207 °C210 °C206 °C @760 [mm Hg]208 °C |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| 融点 | 260.6 °F (USCG, 1999)129.3 °C127 °C126-128 °C |
| 蒸気密度 | 3.6 (Air =1)Relative vapor density (air = 1): 3.63.6 (vs air) |
| 蒸気圧 | <0.8 mm Hg ( 20 °C) |
| 屈折率 | 1.4406 (estimate) |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 結晶塊 |
| pKa（酸解離定数） | 14.57±0.10(Predicted) |
| 色 | 白い |
| 爆発限界 | 1.34%, 149°F |
| Merck | 14,6458 |
| BRN | 605291 |
| ヘンリー定数 | 4.0×102 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| 安定性 | 安定。強力な酸化剤、無水酢酸、酸塩化物、湿気とは相容れない。可燃性。 |
| 化粧品成分の機能 | 溶媒可塑剤 |
| InChI | 1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3 |
| InChIKey | SLCVBVWXLSEKPL-UHFFFAOYSA-N |
| SMILES | CC(C)(CO)CO |
| LogP（分配係数） | -0.15 at 25℃ |
| CAS データベース | 126-30-7(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,3-Propanediol, 2,2-dimethyl-(126-30-7) |
| EPAの化学物質情報 | Neopentyl glycol (126-30-7) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.9% (19 of 1013) of reports.DangerH315 (21.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1013 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 1,3-Propanediol, 2,2-dimethyl-1,3-Propanediol, 2,2-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2-dimethyl- 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: 28-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/150791,3-Propanediol, 2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - 1,3-Propanediol, 2,2-dimethyl-: Human health tier I assessment |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | Special Hazards of Combustion Products: Emits toxic fumes under fire condition. (USCG, 1999)Combustible. Finely dispersed particles form explosive mixtures in air. |
| 火災の可能性 | Combustible when exposed to heat or flame. |
| 健康有害性 | May be harmful by ingestion or skin absorption. Causes eye and skin irritation. Material is irritating to mucous membrane and upper respiratory tract. INHALATION: Call for medical aid. Remove to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen. (USCG, 1999) |
| 有害性の概要 | An eye and respiratory tract irritant[ICSC] Effects to male liver and kidney but no reproductive or developmental toxicity observed in oral study of rats[JECDB] An irritantMay cause smarting and reddening of skin if spilled and allowed to remain on clothesHigh vapor concentrations may cause mild smarting of eyes and respiratory system |
用途
使用
2,2-Dimethyl-1,3-propanediol may be used in the synthesis of:2,2-dimethyl-1,3-propanediol cyclic phosphorochloridate2,2-dimethyl-1,3-propanediol cyclic phenylphosphonate[1′,3′-(2′,2′-dimethylpropylene)]-2-iodo-3-octyl-5-thienylboronatecyclic carbonate2,2-dimethyl-1,3-propanediol bis(cyclic-2,2-dimethyltrimethylene phosphite)
一般的な説明
White crystalline solid. Melting point 130°C.
製法・合成法
純化方法
Crystallise the diol from *benzene or acetone/water (1:1). [Beilstein 1 IV 2551.]