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1-オクタコサノール

1-Octacosanol

HCID 68406
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
557-61-9
標準SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIKey
CNNRPFQICPFDPO-UHFFFAOYSA-N
分子式
C28H58O
平均分子量
410.8 g/mol
単同位体質量
410.44876647

概要

1-octacosanol is a white crystalline powder. (NTP, 1992)

名称と識別子

優先名称
1-Octacosanol
IUPAC
octacosan-1-ol
現地名
1-オクタコサノール
英語名
1-Octacosanol
分子式
C28H58O
分子量
410.76

名称と別名

1-OctacosanolOctacosanolOctacosan-1-ol557-61-9Montanyl alcoholCluytyl alcoholOctacosyl alcoholn-OctacosanolOctanosoloctacosyl81I2215OVKNSC-10770
名称をさらに表示
1-オクタコサノールオクタコサン-1-オールオクタコシルアルコールn-オクタコサノールオクタコサノール1-オクタコサノール, IN ISOOCTANE (1000ΜG/ML)オクタコサノール, 1-PolicosanolNSC 10770NSC 57768Octacosanoctacosanol
DTXSID1025803CHEBI:28243NSC10770RefChem:25872DTXCID305803DTXSID901019021209-181-2OCTACOSANOL-1

データベース識別子

CAS
557-61-9
PubChem CID
68406
DTXSID
DTXSID1025803
ChEMBL
CHEMBL1951714
ChEBI
CHEBI:28243
UNII
81I2215OVK
EC Number
209-181-2
Nikkaji
J10.708E

物性

構造計算による物性

XLogP
13.8
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
26
重原子数
29
形式電荷
0
複雑度
263

実験および物理化学的性質

Drugs · 2 件

Pharmaceuticals -> Antilipidemics

Pharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
PolymersOther Classes -> Alcohols and Polyols, Other
Solubilityless than 1 mg/mL at 70.7 °F (NTP, 1992)
Boiling Point392 to 482 °F at 1 mmHg (sublimes) (NTP, 1992)
Melting Point · 2 件

181.9 °F (NTP, 1992)

83.2 - 83.4 °C

Physical Description · 3 件

1-octacosanol is a white crystalline powder. (NTP, 1992)

White solid; [CAMEO] White powder; [Aldrich MSDS]

Solid

物理化学的性質

融点
81 · 81-83°C
沸点
200 · 200-250°C
比重(密度)
0.8681 · 0.8681 (rough estimate)
屈折率
1.4559 · 1.4559 (estimate)
貯蔵温度
2 · 2-8°C
溶解性
アセトニトリル(微熱)、ベンゼン(微熱)、クロロホルム(微熱)
酸解離定数(Pka)
15.2 · 15.20±0.10(Predicted)
外見
結晶性粉末またはフレーク状の結晶
色
白い
水溶解度
0.1 g/100 · <0.1 g/100 mL で 21.5 ºC
Merck
14 · 14,6744
安定性
安定。光に敏感。強力な酸化剤とは相容れない。
InChI
1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
InChIKey
CNNRPFQICPFDPO-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
LogP
13.066 · 13.066 (est)
CAS データベース
557 · 557-61-9(CAS DataBase Reference)
NISTの化学物質情報
Octacosanol(557-61-9)
EPAの化学物質情報
1 · 1-Octacosanol (557-61-9)

化学的性質

化学的特性white crystals or powder

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 · 5 件

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]

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.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1-Octacosanol

1-Octacosanol: 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.

Other Safety InformationIMAP assessments - 1-Octacosanol: Human health tier I assessment
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This chemical may cause irritation.
Hazards Summary · 1 件

Aliphatic alcohols are metabolized and eliminated efficiently; Not skin sensitizers; May have low-grade liver effects; CNS depression seen in shorter chain alcohols, e.g., 1-hexanol and 1-octanol; [Reference #1] May cause irritation; [Aldrich MSDS]

Reactive GroupAlcohols and Polyols
Reactivity Profile · 1 件

1-OCTACOSANOL is an alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (20%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
-
tsca
TSCA listed
hs_code
29051990
risk_code
20/21/22-36/37/38
化審法
(2)-217
hazard_code
Xn
safety_code
22-24/25-37/39-26
ストレージクラス
11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

UsesFound in vegetable waxes; [Merck Index]
General Manufacturing Information1-Octacosanol: ACTIVE
応用分野 · 4 件

解説オクタコサノール,小麦胚芽や野生植物のワイルドライスなどに微量に含まれている物質。渡り鳥のエネルギー源と考えられている。

天然物の起源Octacosanol is developed from wheat germ, sugar cane, or vegetable waxes.

使用A 28-carbon primary fatty alcohol commonly found in the epicuticular waxes of plants. It has shown protective effects against parkonsonism and due to its excellent tolerability and non-toxicity, octacosanol may be a promising agent for PD treatment.

一般的な説明White crystalline powder.

調製方法

純化方法Recrystallise it from large volumes of Me2CO. Sublime it at 200-250o/1mm instead of distilling it. [Beilstein 2 IV 1318.]

上流・下流製品情報

上流原料

10-Octacosen-1-olメタノール水素

下流製品

ミリシルアルコール

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補足説明

定義ChEBI: A long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group.

関連反応

1 件
反応記録を作成
HRID 1434896 の反応式
HRID 1434896反応物としてuspto-grants-2009_11

化合物ノート

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