基本情報
- CAS
27610-92-0- 標準SMILES
CCCCCCC(CCCC)C(=O)O- InChIKey
OARDBPIZDHVTCK-UHFFFAOYSA-N- 分子式
- C12H24O2
- 平均分子量
- 200.32 g/mol
- 単同位体質量
- 200.17763
名称と識別子
- 優先名称
- 2-Butyloctanoic acid
- IUPAC
- 2-butyloctanoic acid
- 現地名
- 2-ブチルオクタン酸
- 英語名
- 2-BUTYLOCTANOIC ACID
- 分子式
- C12H24O2
- 分子量
- 200.32
名称と別名
名称をさらに表示
データベース識別子
- CAS
27610-92-0- PubChem CID
- 33970
- DTXSID
DTXSID40884907- ChEMBL
CHEMBL1789216- UNII
- 89379760R4
- EC Number
- 248-570-1
- Nikkaji
- J64.737C
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 9
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 143
物理化学的性質
- 沸点
- 230 °C · 230 °C (lit.)
- 比重(密度)
- 0.887 g/mL · 0.887 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.007 Pa · 0.007Pa at 20℃
- 屈折率
- 20 · n20/D 1.438(lit.)
- 闪点
- 113 °C · 113 °C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO(微量)、エタノール(微量)、メタノール(微量)
- 外見
- 油
- 酸解離定数(Pka)
- 4.82 · 4.82±0.40(Predicted)
- 色
- 無色
- 水溶解度
- 2.2 mg/L · 2.2mg/L at 20℃
- 安定性
- 安定。強力な酸化剤とは相容れない。可燃性。
- 化粧品成分の機能
- 界面活性剤 - 洗浄界面活性剤 - 乳化剤クレンジング
- InChI
- 1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
- InChIKey
- OARDBPIZDHVTCK-UHFFFAOYSA-N
- SMILES
- CCCCCCC(CCCC)C(O)=O
- LogP
- 4.33 at · 4.33 at 25℃
- CAS データベース
- 27610 · 27610-92-0
- EPAの化学物質情報
- 2 · Octanoic acid, 2-butyl- (27610-92-0)
化学的性質
化学的特性Colorless liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 5.5% (3 of 55) of reports.
Warning
H315 (70.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (70.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (70.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (23.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, 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 55 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 55 reports by companies.;There are 3 notifications provided by 52 of 55 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: Octanoic acid, 2-butyl-;Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.
Status: Active Update: 30-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20154
Octanoic acid, 2-butyl-: 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: Octanoic acid, 2-butyl-;Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.
Status: Active Update: 30-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20154
Octanoic acid, 2-butyl-: 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
- 1
- tsca
- TSCA listed
- rtecs
- RH0368000
- risk_code
- 36/37/38
- 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
応用分野
一般的な説明2-Butyloctanoic acid is a 2-butyl-substituted carboxylic acid.
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補足説明
定義本品は、次の化学式で表される分岐脂肪酸である。
関連反応
化合物ノート
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