2,4-Hexadienoic Acid

HCID 5251CAS 22500-92-1

기본 정보

표준 SMILES: CC=CC=CC(=O)O
InChIKey: WSWCOQWTEOXDQX-UHFFFAOYSA-N
분자식: C6H8O2
평균 분자량: 112.13 g/mol
단동위원소 질량: 112.0524295

개요

(2E,4E)-2,4-Hexadienoic acid is a preservative for many foodstuffs. Generally used as K salt or (less frequently) as Ca salt. (2E,4E)-2,4-Hexadienoic acid is an antimicrobial agent against a wide variety of microorganisms, especially yeasts and moulds. (2E,4E)-2,4-Hexadienoic acid is a preservative action more efficient in acidic foods. Typical usage levels 500-2000 ppm (2E,4E)-2,4-Hexadienoic acid belongs to the family of Unsaturated Fatty Acids. These are fatty acids whose chain contains at least one CC double bond.

이름 및 식별자

우선 이름: 2,4-Hexadienoic Acid
IUPAC: hexa-2,4-dienoic acid
영어명: Sorbic acid
분자식: C6H8O2
분자량: 0

이름 및 동의어

DTXSID20859193RefChem:1059823DTXCID408096702,4-Hexadienoic Acid22500-92-1Hexa-2,4-dienoic acidHexa-2,4-diensA currencyure(2E,4E)-2,4-Hexenoic acidSorbic Acid (SA)2,4 hexadienoic acidSCHEMBL1648CHEMBL4303486

이름 더 보기

WSWCOQWTEOXDQX-UHFFFAOYSA-N5309-56-8HB8334LMFA01031012s4983AKOS030229959

데이터베이스 식별자

CAS: 22500-92-1
PubChem CID: 5251
DTXSID: DTXSID20859193
ChEMBL: CHEMBL4303486
EC Number: 640-983-9

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 122

실험 및 물리화학적 성질

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

CosmeticsPreservative

SpringerMaterials PropertiesCrystal structure

Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List

물리화학적 성질

용해도: 물에는 약간 용해되고 에탄올에는 잘 용해됩니다(96%).
냄새: characteristic
InChI: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
SMILES: C(O)(=O)/C=C/C=C/C
LogP: 1.268 · 1.268 (est)

화학적 성질

Sorbic acid is a tasteless, white to yellow-white crystalline powder with a faint characteristic odor.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 2,4-Hexadienoic acid

2,4-Hexadienoic Acid: 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%)

독성 정보

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

안전 데이터

기존화학 물질: KE-05-0691

화학 및 산업

용도 및 제조

UsesUse (kg; approx.) in Germany (2009): >100

Use ClassificationCosmetics -> Preservative

응용 분야

용도Pharmaceutic aid (antimicrobial agent).

제조 방법 · 1건

생산 방법Naturally occurring sorbic acid may be extracted as the lactone (parasorbic acid) from the berries of the mountain ash Sorbus aucuparia L. (Fam. Rosaceae). Synthetically, sorbic acid may be prepared by the condensation of crotonaldehyde and ketene in the presence of boron trifluoride; by the condensation of crotonaldehyde and malonic acid in pyridine solution; or from 1,1,3,5- tetraalkoxyhexane. Fermentation of sorbaldehyde or sorbitol with bacteria in a culture medium has also been used.