2-Hydroxyhexanoic acid

HCID 99824CAS 6064-63-7

基本情報

標準SMILES: CCCCC(O)C(=O)O
InChIKey: NYHNVHGFPZAZGA-UHFFFAOYSA-N
分子式: C6H12O3
平均分子量: 132.16 g/mol
単同位体質量: 132.07864424

概要

2-hydroxyhexanoic acid is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It is functionally related to a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate.

名称と識別子

優先名称: 2-Hydroxyhexanoic acid
IUPAC: 2-hydroxyhexanoic acid
現地名: 2-ヒドロキシカプロン酸
英語名: 2-Hydroxyhexanoic acid
分子式: C6H12O3
分子量: 132.16

名称と別名

2-Hydroxyhexanoic acid2-hydroxycaproic acidDL-2-Hydroxycaproic acidDL-2-Hydroxyhexanoic acidDL-alpha-Hydroxycaproic acidHexanoic acid, 2-hydroxy-L58MR7E927EINECS 227-991-4DL-.ALPHA.-HYDROXYCAPROIC ACIDNSC-227903CHEBI:86542DTXSID90863686

名称をさらに表示

(±)-α-ヒドロキシカプロン酸2-ヒドロキシカプロン酸2-ヒドロキシヘキサン酸2-Hydroxycapoic acidHydroxycaproic acid.DL-A-HYDROXYCAPROIC ACID2-Hydroxyhexanoic acid 98%DL-2-HYDROXYCAPROICACID,95+%DL-α-Hydroxycaproic acid ,95%DL-ALPHA-HYDROXYCAPROIC ACID, 95

NSC 227903RefChem:473454DTXCID10812272(+-)-2-HYDROXYCAPROIC ACID2-HYDROXYCAPROIC ACID, (+-)-227-991-4(2S)-2-hydroxyhexanoic acid6064-63-7

データベース識別子

CAS: 6064-63-7
PubChem CID: 99824
DTXSID: DTXSID90863686
ChEBI: CHEBI:86542
UNII: L58MR7E927
EC Number: 227-991-4
Nikkaji: J227.277F

物性

構造計算による物性

XLogP: 1
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: 4
重原子数: 9
形式電荷: 0
複雑度: 90.3

実験および物理化学的性質

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

LogP0.81

Melting Point55 - 58 °C

Physical DescriptionSolid

物理化学的性質

融点: 60 · 60-62 °C(lit.)
沸点: 277.83 °C · 277.83°C (rough estimate)
比重(密度): 1.016 · 1.0160 (rough estimate)
屈折率: 1.4828 · 1.4828 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 20 °C · −20°C
溶解性: Methanol (Slightly), Water (Slightly)
外見: Solid
酸解離定数(Pka): 3.86 · 3.86±0.21(Predicted)
色: White to Off-White
InChI: 1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey: NYHNVHGFPZAZGA-UHFFFAOYSA-N
SMILES: CCCCC(O)C(O)=O

化学的性質

化学的特性white powder

安全と法規制

危険有害性情報

Regulatory InformationHexanoic acid, 2-hydroxy-: 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: 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Hydroxyhexanoic acid was used in the synthesis of aliphatic copolyesters.

一般的な説明Solubility of 2-hydroxyhexanoic acid in supercritical CO2 has been studied.

上流・下流製品情報

上流原料

DL-ノルロイシン亜硝酸ナトリウム酢酸エチル硫酸水素

サプライヤー50 社

上海康恩博医药科技有限公司17510465506 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

ShanghaiFineBiotechCoLtd+8618717800556 18717800556 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

補足説明

定義ChEBI: A hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2.