2-ブチル-1-オクタノール
2-Butyl-1-octanol
基本情報
- CAS
3913-02-8- 標準SMILES
CCCCCCC(CO)CCCC- InChIKey
XMVBHZBLHNOQON-UHFFFAOYSA-N- 分子式
- C12H26O
- 平均分子量
- 186.33 g/mol
- 単同位体質量
- 186.19836545
概要
2-butyl-1-octanol is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a medium-chain fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.
名称と識別子
- 優先名称
- 2-Butyl-1-octanol
- IUPAC
- 2-butyloctan-1-ol
- 現地名
- 2-ブチル-1-オクタノール
- 英語名
- 2-Butyl-1-octanol
- 分子式
- C12H26O
- 分子量
- 186.33
名称と別名
2-BUTYL-1-OCTANOL2-Butyloctan-1-olButyloctanol1-Octanol, 2-butyl-Jarcol I-12DTXSID0044818Michel XO-150-125-HydroxymethylundecaneGUERBET DODECANOLN442D9VO79NSC 2414NSC-2414
名称をさらに表示
2-ブチル-1-オクタノール2-ブチルオクタン-1-オールウンデカン-5-メタノール2-ブチル-1-n-オクタノール2-ブチル-n-オクチルアルコールブチルオクタノール2-butyl-1-octanoBuOAEA012C48-OH0/8/13ISOFOL 12BUTYL OCTANOL
EINECS 223-470-0ISOFOL 12 ALCOHOLBRN 1738522UNII-N442D9VO79AI3-19958DTXCID8024818CHEBI:84235MICHEL XO-150-12 ISO-LAURYL ALCOHOL
データベース識別子
- CAS
3913-02-8- PubChem CID
- 19800
- DTXSID
DTXSID0044818- ChEMBL
CHEMBL3183262- ChEBI
CHEBI:84235- UNII
- N442D9VO79
- EC Number
- 223-470-0
- Nikkaji
- J65.652F
物性
構造計算による物性
- XLogP
- 4.8
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 9
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 91.1
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
PolymersOther Classes -> Alcohols and Polyols, Other
CosmeticsHumectant
SpringerMaterials PropertiesBoiling point
Boiling Point145.00 to 149.00 °C. @ 760.00 mm Hg
Physical DescriptionColorless oily liquid with a sweet odor; [Sasol MSDS]
物理化学的性質
- 融点
- -80 °C · -80°C(lit.)
- 沸点
- 145 · 145-149 °C(lit.)
- 比重(密度)
- 0.833 g/mL · 0.833 g/mL at 25 °C(lit.)
- 蒸気圧
- 8.1 Pa · 8.1Pa at 37.8℃
- 屈折率
- 1.44 to · 1.4400 to 1.4440
- 闪点
- 113 °C · 113 °C
- 貯蔵温度
- Store at room temperature
- 外見
- clear liquid
- 酸解離定数(Pka)
- 15.09 · 15.09±0.10(Predicted)
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 26.1% (58 of 222) of reports.
Warning
H400 (73.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 222 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1-Octanol, 2-butyl-
REACH registered substance: 2-butyloctan-1-ol (EC: 223-470-0)
1-Octanol, 2-butyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA mild skin irritant; [RTECS] An eye irritant; Ingestion may cause CNS depression, irritation, vomiting, diarrhea, and lung injury from aspiration; [Sasol MSDS] See Diisobutyl carbinol.
Hazard Classes and CategoriesAquatic Acute 1 (73.9%)
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH0885000
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 2905.19.9090
- risk_code
- 50-50/53
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Uses
Used for industrial and institutional cleaning; [Sasol MSDS]
Metal Degreasing [Category: Clean]
Household ProductsInformation on 9 consumer products that contain Butyloctanol in the following categories is provided:
Use ClassificationCosmetics -> Humectant
General Manufacturing Information1-Octanol, 2-butyl-: ACTIVE
応用分野
使用2-Butyl-1-octanol (BuOA) has been used to synthesize:2-butyl-1-octyl-methacrylate (BOMA)3,5,5-trimethyl-1-hexyl methacrylate (TMHMA) hydrophobic polyesters in miniemulsion in the presence of large amounts of waterIt has also been used as an extraction solvent in extractive fed-batch experiments.
一般的な説明2-Butyl-1-octanol (BuOA) is a long-chain glass forming monohydroxy alcohol.
上流・下流製品情報
上流原料
補足説明
定義本品は、次の化学式で表される分岐アルコールである。
定義ChEBI: A primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism.
関連反応
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