基本情報
- CAS
27247-96-7- 標準SMILES
CCCCC(CC)CO[N+](=O)[O-]- InChIKey
NKRVGWFEFKCZAP-UHFFFAOYSA-N- 分子式
- C8H17NO3
- 平均分子量
- 175.23 g/mol
- 単同位体質量
- 175.1208434
名称と識別子
- 優先名称
- 2-Ethylhexyl nitrate
- IUPAC
- 2-ethylhexyl nitrate
- 現地名
- 2-エチルヘキシルニトラート
- 英語名
- 2-Ethylhexyl nitrate
- 分子式
- C8H17NO3
- 分子量
- 175.23
名称と別名
2-Ethylhexyl nitrate27247-96-7NITRIC ACID, 2-ETHYLHEXYL ESTEREthylhexyl nitrateDTXSID1027928R11MG529ITDTXCID307928RefChem:471998248-363-6682-688-82-Ethylhexylnitrate2-Ethyl-1-hexyl nitrate
名称をさらに表示
ニトロナール2-エチルヘキシル=ニトラート硝酸2-エチルヘキシル2-エチル-1-ヘキサノール1-ニトラート2-エチルヘキシルニトラート2クロロ 4ニトロトルエン2-エチルヘキシル ニトラート2-EHNnitronal2-ethylhexylester2-Ethylhexylniethylhexylnitrate2-EthylhexylnitratCetane number improver2-ETHYL-HEXYL-1-NITRATENitricacid,2-ethylhexylester
EINECS 248-363-6UNII-R11MG529ITEC 248-363-6MIAKRON 2000SCHEMBL151219CHEMBL401411HITEC 4348Tox21_303382
データベース識別子
- CAS
27247-96-7- PubChem CID
- 62823
- DTXSID
DTXSID1027928- ChEMBL
CHEMBL401411- UNII
- R11MG529IT
- EC Number
- 248-363-6、682-688-8
- Nikkaji
- J154.004A
物性
構造計算による物性
- XLogP
- 4
- 極性表面積
- 55.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 122
実験および物理化学的性質
Vapor Pressure0.03 [mmHg]
Physical Description
Liquid
Light yellow liquid with a pleasant odor; [CAMEO] Colorless liquid; [Sigma-Aldrich MSDS]
Kovats Retention Index1145；1145
物理化学的性質
- 沸点
- 306.53 °C · 306.53°C (rough estimate)
- 比重(密度)
- 0.963 g/mL · 0.963 g/mL at 25 °C(lit.)
- 蒸気圧
- 27 Pa · 27Pa at 20℃
- 屈折率
- 20 · n20/D 1.432(lit.)
- 闪点
- 168 °F · 168 °F
- 臭い (Odor)
- フルーティ、辛味、エステル、特徴的
- 水溶解度
- 12.5 mg/L · 12.5mg/L at 20℃
- Decomposition
- 100 ℃ · >100℃
- 安定性
- 安定ですが、加熱すると爆発する恐れがあります。可燃物と接触すると、火災や爆発の原因となることがあります。
- InChI
- InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
- InChIKey
- NKRVGWFEFKCZAP-UHFFFAOYSA-N
- SMILES
- [N+]([O-])(=O)OCC(CC)CCCC
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.1% (1 of 788) of reports.
Warning
H302+H312+H332 (19.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (94.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (99.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (99.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H400 (21.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (21.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]；H411 (76.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 788 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 788 reports by companies.；There are 16 notifications provided by 787 of 788 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: Nitric acid, 2-ethylhexyl ester
Nitric acid, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Nitric acid, 2-ethylhexyl 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: 13-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15498
化学と産業
用途と製造
UsesUsed in chemical manufacture; [CAMEO] Used as a diesel fuel additive and solvent; [REPROTOX] Used as an additive in diesel fuels to improve ignition and raise the cetane number; [EPA ChAMP: Submission]
U.S. Production2023: 1,000,000 - <2,500,000 lb；2022: 700,000 - <850,000 lb；2021: 10,000,000 - <25,000,000 lb；2020: 10,000,000 - <25,000,000 lb
Consumer UsesFuel agents
Industry UsesFuel agents
Household ProductsInformation on 6 consumer products that contain 2-Ethylhexyl nitrate in the following categories is provided:；• Auto Products
General Manufacturing Information
Petroleum Refineries；Petroleum Lubricating Oil and Grease Manufacturing
Nitric acid, 2-ethylhexyl ester: ACTIVE
応用分野
用途ディーゼル燃料のセタン値向上剤
使用2-Ethylhexyl nitrate (2-EHN) is a major fuel additive, has been used to increase the cetane number of diesel.
一般的な説明Biodegradation of 2-ethylhexyl nitrate (2-EHN) by Mycobacterium austroafricanum IFP 2173 has been studied. Biodegradation of 2-EHN was studied in biphasic liquid cultures using an inert non-aqueous phase liquid such as 2,2,4,4,6,8,8-heptamethylnonane as solvent.
上流・下流製品情報
上流原料
下流製品
関連反応
6 件
化合物ノート
読み込み中…