2,4-Hexadienoic Acid

식별자 및 물리적 특성

CAS No.	22500-92-1
분자식	C6H8O2
평균 분자량	112.13 g/mol
단동위원소 질량	112.0524295 g/mol
SMILES	CC=CC=CC(=O)O
InChIKey	WSWCOQWTEOXDQX-UHFFFAOYSA-N
PubChem CID	5251
ChEMBL	CHEMBL4303486
EC No.	640-983-9
DTXSID	DTXSID20859193

화학 및 물리적 성질

XLogP	1.3
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	8
형식 전하	0
복잡도	122
지질	Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
화장품	Preservative
SpringerMaterials Properties	Crystal structure
Animal Drugs	Pharmaceuticals -> UK Veterinary Medicines Directorate List
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(분배 계수)	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	WarningH315 (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.
규제 정보	Chemical: 2,4-Hexadienoic acid2,4-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 Categories	Skin Irrit. 2 (100%)
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
기존화학 물질	KE-05-0691

용도

Pharmaceutic aid (antimicrobial agent).

제조 및 합성 방법

생산 방법

Naturally 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.