2-Hexenoic acid, (2E)- (HCID 5282707)

概要

(2E)-hexenoic acid is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.

名称と識別子

優先名称: 2-Hexenoic acid, (2E)-
IUPAC: (E)-hex-2-enoic acid
現地名: trans-2-ヘキセン酸
英語名: trans-2-Hexenoic acid
分子式: C6H10O2
分子量: 114.14

名称と別名

2-Hexenoic acid, (2E)-(E)-2-Hexenoic acid3-Propylacrylic acid2-Hexenoic acid, (E)-FEMA No. 31692-Hexenoic acid, trans-Propylacrylic acid, beta-UNII-VQ24908VRUVQ24908VRUEINECS 236-528-5AI3-36119HEXENOIC ACID, TRANS 2-

名称をさらに表示

trans-2-ヘキセン酸(E)-2-ヘキセン酸(2E)-2-ヘキセン酸trans-イソヒドロソルビン酸trans-2-ヘキセノイックアシド（E）-ヘキサ-2-エン酸2-HEXENOIC ACIDFEMA 3169FEMA NUMBER 31692E-6COOH(E)-2-hexenoateT2 HEXENOIC ACID(2E)-hexenoicaci(e)-2-hexenoicaci(2E)-Hexenoic acid

DTXSID60884601RefChem:25905DTXCID90210873236-528-5trans-2-Hexenoic acid13419-69-7(E)-hex-2-enoic acidtrans-Hex-2-enoic acid

データベース識別子

CAS: 1191-04-4、1289-40-3、13419-69-7
PubChem CID: 5282707
DTXSID: DTXSID60884601
ChEMBL: CHEMBL2252747
ChEBI: CHEBI:87721
UNII: VQ24908VRU
EC Number: 236-528-5
Nikkaji: J21.741G、J98.002A

物性

構造計算による物性

XLogP: 1.6
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: 3
重原子数: 8
形式電荷: 0
複雑度: 94.7

実験および物理化学的性質

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

SpringerMaterials PropertiesDensity

FragrancesFragrance Ingredient (trans-2-Hexenoic acid) -> IFRA transparency List

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

Solubilityslightly

Boiling Point217.00 °C. @ 760.00 mm Hg

物理化学的性質

融点: 33 · 33-35 °C (lit.)
沸点: 217 °C · 217 °C (lit.)
比重(密度): 0.965 g/mL · 0.965 g/mL at 25 °C (lit.)
蒸気密度: 1 · >1 (vs air)
屈折率: 20 · n20/D 1.438(lit.)
FEMA: 3169 · 3169 | TRANS-2-HEXENOIC ACID
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
水溶解度: Insoluble in water
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: powder to lump to clear liquid
酸解離定数(Pka): 1 · pK1:4.74 (25°C)
色: White or Colorless to Light yellow
比重: 0.965 · 0.965
臭い (Odor): 1 %。パワフルでフルーティーな甘い温かいハーブ · プロピレングリコール中1.00%。パワフルでフルーティーな甘い温かいハーブ
においのタイプ: フルーティーな
由来生物: synthetic
JECFA Number: 1361 · 1361
BRN: 1720443 · 1720443
InChI: 1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
InChIKey: NIONDZDPPYHYKY-SNAWJCMRSA-N
SMILES: CCC\C=C\C(O)=O
LogP: 1.87 · 1.87
CAS データベース: 13419 · 13419-69-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Hexenoic acid, (E)-(13419-69-7)
EPAの化学物質情報: 2 · 2-Hexenoic acid, (2E)- (13419-69-7)

化学的性質

化学的特性trans-2-Hexenoic acid has a pleasant, fatty, characteristic, long-lasting odor.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1509 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Hexenoic acid, (E)-

2-Hexenoic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1C (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2829 8/PG 3
hs_code: 29161900
risk_code: 34
化審法: (2)-609
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Cellular LocationsExtracellular

Metabolite PathwaysFatty Acid Biosynthesis

用途と製造

Use Classification · 2 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Hexenoic acid, (2E)-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

説明trans-2-Hexenoic acid has a pleasant fatty characteristic and is long-lasting. This substance may be synthesized by condensation of butyraldehyde with malonic acid.

天然物の起源Reported found in Japanese peppermint oil, apple, banana, bilberry, guava, pork fat, white wine, tea, starfruit, loquat and loganberry.