2-Heptenoic acid (HCID 5282709)

概要

2-heptenoic acid is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.

名称と識別子

優先名称: 2-Heptenoic acid
IUPAC: (E)-hept-2-enoic acid
現地名: (E)-2-ヘプテン酸
英語名: 2-Heptenoic acid
分子式: C7H12O2
分子量: 128.17

名称と別名

2-HEPTENOIC ACID18999-28-5Hept-2-enoic acid(E)-Hept-2-enoic acid10352-88-2(E)-2-heptenoic acidtrans-2-Heptenoic acid2-Heptenoic acid, (2E)-(2E)-hept-2-enoic acid2-Heptenoic acid, trans-3-(n-butyl)acrylic acidHept-2-ensaeure

名称をさらに表示

(E)-2-ヘプテン酸(2E)-ヘプタ-2-エン酸Heptenoicacidtech(E)-2-HEPTENOICACIDRARECHEM AL BK 0163trans-2-Heptenoic acid, tech., 90%

Hept-2t-ensaeureEINECS 242-738-8hept-2t-enoic acid1IB74EZ67Valpha.beta-Heptensaeuretrans-Hept-2-ensaeuretrans-hept-2-enoic acidC7:1, n-5 trans

データベース識別子

CAS: 10352-88-2、18999-28-5
PubChem CID: 5282709
DTXSID: DTXSID80893639
ChEMBL: CHEMBL5273229
ChEBI: CHEBI:36152
UNII: 1IB74EZ67V
EC Number: 233-769-8、242-738-8
Nikkaji: J49.374K、J98.009I

物性

構造計算による物性

XLogP: 2.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 105

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.968-0.978

Flavoring Agents · 2 件

EU Flavoring substances

Solubility · 2 件

Soluble in oils

Soluble (in ethanol)

Boiling Point · 2 件

224.00 to 228.00 °C. @ 760.00 mm Hg

224-228 °C

物理化学的性質

融点: -19 °C · -19°C (estimate)
沸点: 237.28 °C · 237.28°C (estimate)
比重(密度): 0 · 0,955 g/cm3
屈折率: 1.4288 · 1.4288 (estimate)
FEMA: 3920 · 3920 | (E)-2-HEPTENOIC ACID
酸解離定数(Pka): 4.79 · 4.79±0.10(Predicted)
臭い (Odor): 悪臭を放つ
JECFA Number: 1373 · 1373
InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
InChIKey: YURNCBVQZBJDAJ-AATRIKPKSA-N
SMILES: C(O)(=O)/C=C/CCCC
LogP: 2.4 · 2.40

化学的性質

化学的特性(E)-2-Heptenoic acid has a disagreeable rancid aroma.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (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

Regulatory Information · 4 件

Chemical: 2-Heptenoic acid

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Heptenoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesMet. Corr. 1 (100%)

安全データ

ridadr: 3265
risk_code: 34
safety_code: 26-36/37/39

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

サプライヤー17 社

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

郑州汇聚化工有限公司13393710386 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

烟台盛凯伦生物制品有限公司13356901049 · [email protected]

吉良化学21-62165282 · [email protected]

補足説明

定義ChEBI: A 2-heptenoic acid having the trans configuration.

(E)-2-ヘプテン酸

基本情報

概要