2-ヒドロキシパルミチン酸

2-Hydroxyhexadecanoic acid

HCID 92836CAS 2398-34-7

基本情報

標準SMILES: CCCCCCCCCCCCCCC(O)C(=O)O
InChIKey: JGHSBPIZNUXPLA-UHFFFAOYSA-N
分子式: C16H32O3
平均分子量: 272.42 g/mol
単同位体質量: 272.23514488

概要

2-hydroxyhexadecanoic acid is a 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxypalmitic acid. It is a conjugate acid of a 2-hydroxyhexadecanoate.

名称と識別子

優先名称: 2-Hydroxyhexadecanoic acid
IUPAC: 2-hydroxyhexadecanoic acid
現地名: 2-ヒドロキシパルミチン酸
英語名: 2-HYDROXYHEXADECANOIC ACID
分子式: C16H32O3
分子量: 272.42

名称と別名

2-Hydroxyhexadecanoic acid2-Hydroxypalmitic acid764-67-0alpha-Hydroxypalmitic acidB5R9PI06KDNSC-2097CHEBI:65101RefChem:473478212-129-1MFCD00014343Hexadecanoic acid, 2-hydroxy-2-hydroxy-hexadecanoic acid

名称をさらに表示

2-ヒドロキシパルミチン酸2-ヒドロキシヘキサデカン酸2‐ヒドロキシヘキサデカン酸ヒドロキシパルミチン酸, 2-Hydroxypalmiticacid2-HYDROXY C16:0 ACID2-hydroxypalmiticaciHYDROXYPALMITIC ACID, 2-2-HydroxypalmiticAcid>dl-A-hydroxypalmitic acid

C16H32O310067-06-8DL-alpha-Hydroxypalmitic acid2-hydroxy palmitic acid.alpha.-Hydroxypalmitic acid(+/-)-2-hydroxyhexadecanoic acidUNII-B5R9PI06KD2-HYDROXYHEXADECANOICACID

データベース識別子

CAS: 2398-34-7、764-67-0
PubChem CID: 92836
DTXSID: DTXSID601365160
ChEBI: CHEBI:65101
UNII: B5R9PI06KD
EC Number: 212-129-1
Nikkaji: J193.129F

物性

構造計算による物性

XLogP: 6.4
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 14
重原子数: 19
形式電荷: 0
複雑度: 204

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

物理化学的性質

融点: 86 °C · 86 °C
沸点: 405.5 · 405.5±18.0 °C(Predicted)
比重(密度): 0.955 · 0.955±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: very faint turbidity in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.86 · 3.86±0.21(Predicted)
色: White to Almost white
InChI: 1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKey: JGHSBPIZNUXPLA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(O)C(O)=O
LogP: 6.21 · 6.210 (est)
CAS データベース: 764 · 764-67-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2918.19.9000
化審法: (2)-1340
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2-Hydroxyhexadecanoic Acid is used in the investigation of role of hypoxia in mechanism of action of elisidepsin which reduces drug efficiency by inhibiting hydroxylation and altering structure of lipid rafts in human SKBR-3, MCF-7, MDA-MB-453 cell lines. Also used in the studies on the antiviral activity of hydroxy fatty acids.