基本情報
- CAS
1009-14-9- 標準SMILES
CCCCC(=O)c1ccccc1- InChIKey
XKGLSKVNOSHTAD-UHFFFAOYSA-N- 分子式
- C11H14O
- 平均分子量
- 162.23 g/mol
- 単同位体質量
- 162.10446507
名称と識別子
- 優先名称
- Valerophenone
- IUPAC
- 1-phenylpentan-1-one
- 現地名
- バレロフェノン
- 英語名
- Valerophenone
- 分子式
- C11H14O
- 分子量
- 162.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
1009-14-9- PubChem CID
- 66093
- DTXSID
DTXSID0061406- ChEMBL
CHEMBL372105- ChEBI
CHEBI:36812- UNII
- F27Q043NT1
- EC Number
- 213-767-3
- Nikkaji
- J30.878A
物性
構造計算による物性
- XLogP
- 3
- 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
- 4
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 134
実験および物理化学的性質
Kovats Retention Index
1327
1359.5;1355.6;1365.7;1366.2;1372.6;1373.2;1378.7;1372;1374;1374;1374;1374;1375;1375;1375;1376;1376;1378;1380;1364
物理化学的性質
- 融点
- -9 °C · -9 °C
- 沸点
- 244 · 244-245 °C (lit.)
- 比重(密度)
- 0.975 g/mL · 0.975 g/mL at 20 °C (lit.)
- 屈折率
- 20 · n20/D 1.5143(lit.)
- 闪点
- 217 °F · 217 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(少量)、酢酸エチル(少量)
- 外見
- 液体
- 色
- 澄んだ薄黄色~黄緑色
- 比重
- 0.98 · 0.98
- 臭い (Odor)
- 100 %で。バルサムバレリアン · 100.00%で。バルサムバレリアン
- においのタイプ
- バルサミコ
- 水溶解度
- 水に不溶。
- BRN
- 1907717 · 1907717
- 安定性
- 安定。可燃性。強力な酸化剤、酸、塩基、プラスチックとは相容れない。
- InChI
- 1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
- InChIKey
- XKGLSKVNOSHTAD-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)c1ccccc1
- LogP
- 2.79 · 2.79
- CAS データベース
- 1009 · 1009-14-9(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1-Pentanone, 1-phenyl-(1009-14-9)
- EPAの化学物質情報
- 1 · 1-Pentanone, 1-phenyl- (1009-14-9)
化学的性質
化学的特性Valerophenone is a colorless to Light yellow to Light orange clear liquid that is soluble in organic solvents.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.
Warning
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (20%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 5 reports by companies.;There is 1 notification provided by 1 of 5 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
Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32687
1-Pentanone, 1-phenyl-: 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
Status: Active Update: 20-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32687
1-Pentanone, 1-phenyl-: 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
- 3
- tsca
- TSCA listed
- hs_code
- 29143990
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
応用分野
用途有機合成原料。
使用Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. It is used as intermediates of liquid crystals. It is also an inhibitor of the enzyme carbonyl reductase.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義ChEBI: Valerophenone is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
関連反応
化合物ノート
読み込み中…