CAS 13201-46-2 Tiglic acid (HCID 125468)

이름 및 식별자

우선 이름: Tiglic acid
IUPAC: (E)-2-methylbut-2-enoic acid
현지명: 티그릭 산
영어명: Tiglic acid
분자식: C5H8O2
분자량: 100.12

이름 및 동의어

TIGLIC ACID80-59-1(E)-2-Methylbut-2-enoic acidTiglinic acidtrans-2,3-Dimethylacrylic acidtrans-2-Methyl-2-butenoic acidtrans-2-Methylcrotonic acid(E)-2,3-Dimethylacrylic acid(E)-2-Methyl-2-butenoic acid(E)-2-Methylcrotonic acid2-Butenoic acid, 2-methyl-, (2E)-Crotonic acid, 2-methyl-, (E)-

이름 더 보기

티그릭산티그릭산tiglicFEMA 35992-METHYL-2-BUTENOIC ACID2-METHYLCROTONIC ACID2-METHYLBUT-2-ENOIC ACIDNSC 8999

2-Butenoic acid, 2-methyl-, (E)-2,3-Dimethylacrylic acid, (E)-FEMA No. 3599trans-alpha,beta-Dimethylacrylic acid2-methyl-2E-butenoic acidI5792N03HCNSC-8999NSC-44235

데이터베이스 식별자

CAS: 13201-46-2、80-59-1
PubChem CID: 125468
DTXSID: DTXSID80883257
ChEMBL: CHEMBL52416
ChEBI: CHEBI:9592
UNII: I5792N03HC
EC Number: 201-295-0、236-167-3
Nikkaji: J100.741F、J4.252H

물성

구조 계산 물성

XLogP: 1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 103

물리화학적 성질

녹는점: 61 · 61-64 °C(lit.)
끓는 점: 95 · 95-96 °C12 mm Hg(lit.)
밀도: 0.969 g/mL · 0.969 g/mL at 25 °C(lit.)
굴절률: 81 · nD81 1.4342
FEMA: 3599 · 3599 | 2-METHYL-TRANS-2-BUTENOIC ACID
인화점: 101 °C · 101°C
저장 조건: 2 · 2-8°C
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
산도 계수 (pKa): pK (25°) 5.02
물리적 상태: 결정성 분말 및 덩어리
Specific Gravity: 0.969 · 0.969
색상: 흰색에서 베이지색
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 달콤한 드라이 스파이시 우디 캐러멜
냄새 유형: 매운
생물학적 소스: synthetic
수용성: 뜨거운 물에 용해됨
Merck: 14 · 14,9433
JECFA Number: 1205 · 1205
BRN: 1236500 · 1236500
주요 응용: 향료 및 향
화장품 원료 기능: 향수
InChI: 1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N
SMILES: C\C=C(/C)C(O)=O
LogP: 1.35 · 1.35
NIST: 2 · 2-Butenoic acid, 2-methyl-, (E)-(80-59-1)
EPA: 2 · 2-Butenoic acid, 2-methyl-, (2E)- (80-59-1)

화학적 성질

WHITE TO BEIGE CRYSTALLINE POWDER AND CHUNKS

안전 및 규제

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: GQ5430000
ridadr: UN 3261 8/PG 2
HS 번호: 29161980
risk_code: 34-36/37/38
hazard_code: C,Xi
safety_code: 26-36/37/39-45-24/25-27
포장분류: III
위험 등급: 8
기존화학 물질: KE-23594
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 80-59-1(Hazardous Substances Data)

화학 및 산업

응용 분야 · 4건

개요frarc.s-2-Methyl-2-butenoic acid has a sweet, warm, spicy odor. May be synthesized from 2-hydroxy-2-methylbutyronitrile.

출처Reported found in celery leaves and stalk, cocoa, mango, dried bonito and Roman chamomile oil

용도Tiglic acid is the stable isomer of angelic acid. Tiglic acid was found as glyceride in croton oil, as butyl ester in the oil of the Roman camomile, and as geranyl tiglate in oil of geranium. Tiglic a cid is formed during the charcoaling of maple wood.

일반 설명A white lustrous flaked solid with a fruity or spicy odor. About the same density as water and slightly soluble in water. May burn if heated to high temperatures. May severely irritate skin, eyes, lungs or mucous membranes.