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

개요

(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.

이름 및 식별자

우선 이름: 2-Hexenoic acid, (2E)-
IUPAC: (E)-hex-2-enoic acid
영어명: trans-2-Hexenoic acid
분자식: C6H10O2
분자량: 114.14

이름 및 동의어

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-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 94.7

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 33 · 33-35 °C (lit.)
끓는 점: 217 °C · 217 °C (lit.)
밀도: 0.965 g/mL · 0.965 g/mL at 25 °C (lit.)
증기 밀도: 1 · >1 (vs air)
굴절률: 20 · n20/D 1.438(lit.)
FEMA: 3169 · 3169 | TRANS-2-HEXENOIC ACID
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
수용성: 물에 불용성
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 1 · pK1:4.74 (25°C)
색상: White or Colorless to Light yellow
Specific Gravity: 0.965 · 0.965
냄새: 1 % · 프로필렌 글리콜 중 1.00%. 강력한 과일향 달콤한 따뜻한 허브향
냄새 유형: 과일 같은
생물학적 소스: 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
NIST: 2 · 2-Hexenoic acid, (E)-(13419-69-7)
EPA: 2 · 2-Hexenoic acid, (2E)- (13419-69-7)

화학적 성질

trans-2-Hexenoic acid has a pleasant, fatty, characteristic, long-lasting odor.

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2829 8/PG 3
HS 번호: 29161900
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
포장분류: III
위험 등급: 8
기존화학 물질: KE-19856
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

약리 정보

Cellular LocationsExtracellular

Metabolite PathwaysFatty Acid Biosynthesis

용도 및 제조

Use Classification · 2건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

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

응용 분야

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

출처Reported found in Japanese peppermint oil, apple, banana, bilberry, guava, pork fat, white wine, tea, starfruit, loquat and loganberry.