1,16-ヘキサデカンジオル

1,16-Hexadecanediol

HCID 82184

基本情報

CAS: 23079-20-1
標準SMILES: OCCCCCCCCCCCCCCCCO
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
分子式: C16H34O2
平均分子量: 258.44 g/mol
単同位体質量: 258.25588033

概要

1,16-hexadecanediol is a diol that is hexadecane substituted by hydroxy groups at positions 1 and 16. It has a role as a plant metabolite. It is a diol and a long-chain primary fatty alcohol. It derives from a hydride of a hexadecane.

名称と識別子

優先名称: 1,16-Hexadecanediol
IUPAC: hexadecane-1,16-diol
現地名: 1,16-ヘキサデカンジオル
英語名: 1,16-HEXADECANEDIOL
分子式: C16H34O2
分子量: 258.44

名称と別名

1,16-Hexadecanediol7735-42-4Hexadecane-1,16-diol1,16-DihydroxyhexadecaneZ799LHM79S1,16-hexadecane-diolEINECS 231-794-9DTXSID7064788RefChem:410386DTXCID3047972231-794-9Hexadecamethylene glycol

名称をさらに表示

1,16-ヘキサデカンジオルヘキサデカン-1,16-ジオールヘキサデカメチレングリコール1,16-ジヒドロキシヘキサデカン1,16-ヘキサデカンジオールHexadecanediol1,16-HexadecanolHexadecanediol,95%1,16-Hexydecanediol1，16-HexanedecanediolUndecane dibasic acid1,16-Hexadecanediol>

23079-20-1MFCD00002821C16H34O2H05521,16 Hexadecandiolhexadecan-1,16-diolalpha,omega-hexadecanediolUNII-Z799LHM79S

データベース識別子

CAS: 23079-20-1、7735-42-4
PubChem CID: 82184
DTXSID: DTXSID7064788
ChEMBL: CHEMBL448715
ChEBI: CHEBI:195244
UNII: Z799LHM79S
EC Number: 231-794-9
Nikkaji: J150.914D

物性

構造計算による物性

XLogP: 5.7
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 15
重原子数: 18
形式電荷: 0
複雑度: 121

物理化学的性質

融点: 91 · 91-94 °C (lit.)
沸点: 197 · 197-199 °C/3 mmHg (lit.)
比重(密度): 0.8878 · 0.8878 (rough estimate)
屈折率: 1.476 · 1.4760 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: almost transparency in hot Methanol
外見: powder to crystal
酸解離定数(Pka): 14.9 · 14.90±0.10(Predicted)
色: White to Almost white
BRN: 1811931 · 1811931
InChI: InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChIKey: GJBXIPOYHVMPQJ-UHFFFAOYSA-N
SMILES: C(O)CCCCCCCCCCCCCCCO
CAS データベース: 7735 · 7735-42-4(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,16-Hexadecanediol (7735-42-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information1,16-Hexadecanediol: 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.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 9
wgk: 3
tsca: TSCA listed
hs_code: 2905.39.9000
risk_code: 38
化審法: (2)-240
hazard_code: Xi
safety_code: 36/37
Hazard Classifications: Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1,16-Hexadecanediol: INACTIVE

応用分野

使用1,16-Hexadecanediol was used to activate Mps1 MAP kinase pathway. It was also used to accumulate BChl c monoesterified with the corresponding diols.

上流・下流製品情報

EUROLABS—

SIGMAALDRICH—

化合物ノート

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