기본 정보
- CAS
4219-24-3- 표준 SMILES
CCC=CCC(=O)O- InChIKey
XXHDAWYDNSXJQM-UHFFFAOYSA-N- 분자식
- C6H10O2
- 평균 분자량
- 114.14 g/mol
- 단동위원소 질량
- 114.06807956
이름 및 식별자
- 우선 이름
- Hex-3-enoic acid
- IUPAC
- hex-3-enoic acid
- 현지명
- 헥센논산(트란스-3)
- 영어명
- cis-3-Hexenoic acid
- 분자식
- C6H10O2
- 분자량
- 114.14
이름 및 동의어
hex-3-enoic acidRefChem:784359224-157-13-HEXENOIC ACID4219-24-3(Z)-hex-3-enoicacidSCHEMBL26621SCHEMBL132920SCHEMBL3102093DTXSID5063362AKOS025243627DA-05956
이름 더 보기
헥센논산(트란스-3)3-헥센산FEMA 3170(3E)-3-Hexenoic acidNSC-267153-hexenoicacihydrosorbicacidC3 HEXENOIC ACIDHydrosorbic aciddelta3-hexenoicacidTIMTEC-BB SBB006610
NS00093518Q27121592
데이터베이스 식별자
- CAS
4219-24-3- PubChem CID
- 20200
- DTXSID
DTXSID5063362- EC Number
- 224-157-1
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 94
실험 및 물리화학적 성질
Density0.958-0.971
Solubility(in ethanol)
Boiling Point208 °C
Refractive Index1.493-1.496
물리화학적 성질
- 녹는점
- 12 °C · 12°C
- 끓는 점
- 106 · 106-110°C/16mmHg
- 밀도
- 0.964 · 0.9640
- 굴절률
- 1.4935 · 1.4935
- FEMA
- 3170 · 3170 | 3-HEXENOIC ACID
- 산도 계수 (pKa)
- 4.51 · 4.51±0.10(Predicted)
- JECFA Number
- 317 · 317
- LogP
- 1.6 · 1.60
- EPA
- 3 · 3-Hexenoic acid (4219-24-3)
화학적 성질
clear colorless to light yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (74.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 117 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: 3-Hexenoic acid
3-Hexenoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (100%)；Eye Dam. 1 (74.4%)
규제 정보
Regulatory Information
Chemical: 3-Hexenoic acid
3-Hexenoic acid: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- tsca
- TSCA listed
- 독성
- mouse,LD50,intraperitoneal,1840mg/kg (1840mg/kg),Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
- HS 번호
- 29161995
- 기존화학 물질
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexenoic acid: ACTIVE
응용 분야
개요May be synthesized by condensation of butyraldehyde and malonic acid; also formed during the distillation of ethyl paraconic acid.
출처Reported found in yellow passion fruit, raspberry, hop oil, beer, white wine, cocoa, kiwifruit and black choke cherry.
제조 방법
By condensation of butyraldehyde and malonic acid; also formed during the distillation of ethyl paraconic acid.
상·하류 제품 정보
상류 원료
하류 제품
공급사33 곳
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司
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