基本情報
- 標準SMILES
CC(C)C(=O)C(C)C- InChIKey
HXVNBWAKAOHACI-UHFFFAOYSA-N- 分子式
- C7H14O
- 平均分子量
- 114.19 g/mol
- 単同位体質量
- 114.10446507
名称と識別子
- 優先名称
- 2,4-Dimethyl-3-pentanone
- IUPAC
- 2,4-dimethylpentan-3-one
- 現地名
- 2,4-ジメチル-3-ペンタノン
- 英語名
- 2,4-Dimethyl-3-pentanone
- 分子式
- C7H14O
- 分子量
- 114.19
名称と別名
2,4-DIMETHYL-3-PENTANONE2,4-Dimethylpentan-3-one565-80-0Diisopropyl ketone3-Pentanone, 2,4-dimethyl-DIISOPROPYLKETONEDTXSID3038771(iso-C3H7)2COUNII-7AAP3A50IGEINECS 209-294-77AAP3A50IGNSC 14662
名称をさらに表示
2,4-ジメチル-3-ペンタノンイソブチロンテトラメチルアセトンジイソプロピルケトン2,4-ジメチルペンタン-3-オンジ-ISO-プロピルケトン2,4‐ジメチル‐3‐ペンタノンDIPKISOBUTYRONEIsopropyl ketoneTetramethylacetone3-pentanone,2,4-dimethyl-2,4-dimethyl-pentan-3-onepm2763isobutyron
PM 2763di-iso-propyl ketone3-PENTANONE,2,4-DIMETHYLNSC-14662DTXCID1018771CHEBI:877542,4Dimethylpentan3oneRefChem:82507
データベース識別子
- CAS
565-80-0- PubChem CID
- 11271
- DTXSID
DTXSID3038771- ChEMBL
CHEMBL3560924- ChEBI
CHEBI:87754- UNII
- 7AAP3A50IG
- EC Number
- 209-294-7
- Nikkaji
- J6.514E
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 72
実験および物理化学的性質
LogP1.86
Density0.8108 @25 °C
Solubility5.7 mg/mL at 25 °C
Boiling Point
125.40 °C. @ 760.00 mm Hg
125.4 °C @760 [mm Hg]
Melting Point-69 °C
Vapor Pressure13.4 [mmHg]
Physical Description
Liquid
Clear colorless liquid; [Sigma-Aldrich MSDS]
Liquid
Kovats Retention Index
779；776.47；777.67；779.36；781.05；783.11；778；779；781；783；783；749；779；783；780；779；780.3；778.2；783
806；806；821；793；742；759；768；749；756；794；794；123.88
995；1014.8；1020.8；1026.9；1033.2；997；1041；1000；995；1007；1012.6；1048；1007；1007；1011；1007；1011
Collision Cross Section169.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]；163.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]
物理化学的性質
- 融点
- -80 °C · -80 °C (lit.)
- 沸点
- 124 °C · 124 °C (lit.)
- 比重(密度)
- 0.806 g/mL · 0.806 g/mL at 25 °C (lit.)
- 蒸気圧
- 17.89 hPa · 17.89hPa at 25℃
- 屈折率
- 20 · n20/D 1.400(lit.)
- 闪点
- 60 °F · 60 °F
- 貯蔵温度
- Flammables area
- 外見
- 液体
- 色
- 無色透明～黄色
- 水溶解度
- 不溶性
- 比熱容量
- 2.05 J/ · Cp(liquid): 2.05 J/(g·K), at 25℃
- BRN
- 773782 · 773782
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 17.07 · 17.07
- InChI
- 1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
- InChIKey
- HXVNBWAKAOHACI-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)C(C)C
- LogP
- 1.58 · 1.58-1.86 at 23℃
- CAS データベース
- 565 · 565-80-0(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Pentanone, 2,4-dimethyl-(565-80-0)
- EPAの化学物質情報
- 3 · 3-Pentanone, 2,4-dimethyl- (565-80-0)
化学的性質
化学的特性2,4-Dimethyl-3-pentanone is a colorless liquid with a characteristic odor similar to that of camphor; it is insoluble in water but soluble in organic solvents.
安全と法規制
GHS分類
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]；H332: Harmful if inhaled [Warning Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
危険有害性情報
Regulatory Information
Chemical: 3-Pentanone, 2,4-dimethyl-
3-Pentanone, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Pentanone, 2,4-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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550
Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes changes in liver and kidney weights in 30-day intermittent inhalation studies of guinea pigs and rats; Human inhalation of 460 mg/m3 for 3 hours causes lachrymation, headache, and cough; [RTECS] May cause irritation; Harmful by inhalation; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)；Skin Sens. 1 (30.4%)；Acute Tox. 4 (100%)；STOT SE 3 (30.4%)；STOT RE 2 (30.4%)
Flammable liquid - category 2；Acute toxicity - category 4
Flam. Liq. 2；Acute Tox. 4 *
安全と保護具
Protective Action Criteria (PAC)
2.3 [ppm]
25 [ppm]
150 [ppm]
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 10,700 mg/m3/4hr
法規制情報
Regulatory Information
Chemical: 3-Pentanone, 2,4-dimethyl-
3-Pentanone, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Pentanone, 2,4-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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550
Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- SA8575500
- ridadr
- UN 1224 3/PG 2
- hs_code
- 29141990
- risk_code
- 11-20-2017/11/20
- 化審法
- (2)-2475
- 消防法
- 危-4-1-II
- hazard_code
- F,Xn
- safety_code
- 9-16-24/25
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 InhalationFlam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm；Extracellular
用途と製造
U.S. Production2023: <75,000 lb；2022: <75,000 lb；2021: <75,000 lb；2020: <75,000 lb
Industry UsesSolvent
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
3-Pentanone, 2,4-dimethyl-: ACTIVE
応用分野
用途溶剤、抽出溶媒。
使用2,4-Dimethyl-3-pentanone is used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones.It is a carbonyl compound used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones. Isobutyrone is a very useful synthetic intermediate. It is an intermediate used to prepare α-aryl ketones. It is also used in Grignard reactions.
調製方法
純化方法Dry the ketone with CaSO4, shake it with chromatographic alumina and fractionally distil it from P2O5 under N2. [Beilstein 1 IV 3334.]
上流・下流製品情報
上流原料
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補足説明
定義ChEBI: 2,4-dimethyl-3-pentanone is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It is functionally related to a pentan-3-one.
関連反応
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