(2E,6E)-3,7,11-트리메틸도데카-2,6,10-트리엔알

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

HCID 5280598CAS 19317-11-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C=O
InChIKey: YHRUHBBTQZKMEX-YFVJMOTDSA-N
분자식: C15H24O
평균 분자량: 220.35 g/mol
단동위원소 질량: 220.18271539

개요

Farnesal is a farnesane sesquiterpenoid and an enal.

이름 및 식별자

우선 이름: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
IUPAC: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
현지명: 파네살
영어명: FARNESAL
분자식: C15H24O
분자량: 220.35

이름 및 동의어

502-67-0(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal(2E,6E)-FarnesalE,E-Farnesaltrans,trans-Farnesal2-trans,6-trans-Farnesaltrans-farnesal(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienaltrans,trans-2,6-FarnesalFarnesal, (2E,6E)-(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal(2-trans,6-trans)-farnesal

이름 더 보기

파네살2,6,10-Dodecatrienal, 3,7,11-trimethyl-FARNESALFARNESONEAi3-32959FARNESAL 95%Farnesal, Pract.Einecs 242-957-9TIMTEC-BB SBB0077162,6,10-Farnesatrien-1-alFarnesal (mixed isomers)

2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (E,E)-MFCD00038089G4E58106EW2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2E,6E)-(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal3,7,11-Trimethyl-dodeca-2,6,10-trienalFarnesal (Mixture of Isomers, Technical Grade)(e,e)-farnesal

데이터베이스 식별자

CAS: 19317-11-4、502-67-0
PubChem CID: 5280598
DTXSID: DTXSID60880981
ChEMBL: CHEMBL3120646
ChEBI: CHEBI:24012
UNII: G4E58106EW
Nikkaji: J1.852.519D、J102.721B、J14.249B

물성

구조 계산 물성

XLogP: 4.9
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 7
무거운 원자 수: 16
형식 전하: 0
복잡도: 289

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]

SpringerMaterials PropertiesOptical coefficient

Collision Cross Section146.91 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

끓는 점: 126 · 126-129 °C3.5 mm Hg(lit.)
밀도: 0.909 g/mL · 0.909 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D >1.4920(lit.)
FEMA: 4019 · 4019 | 3,7,11-TRIMETHYL-2,6,10-DODECATRIENAL
인화점: 230 °F · >230 °F
저장 조건: Amber Vial, Refrigerator
용해도: 클로로포름(소량으로 용해), 메탄올(소량으로 용해)
물리적 상태: 기름
색상: 연한 노란색에서 노란색까지
냄새: 꽃무늬 민트
냄새 유형: 꽃향기
생물학적 소스: synthetic
JECFA Number: 1228 · 1228
BRN: 1723427 · 1723427
안정성: 감광성
주요 응용: 향료 및 향
화장품 원료 기능: 향수
InChI: 1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChIKey: YHRUHBBTQZKMEX-YFVJMOTDSA-N
SMILES: [H]C(=O)\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
LogP: 5.2 · 5.20
EPA: 2 · 2,6,10-Dodecatrienal, 3,7,11-trimethyl- (19317-11-4)

안전 및 규제

유해성 정보

Regulatory InformationChemical: 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (E,E)-

안전 데이터

wgk: 2
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 1-10
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

General Manufacturing Information2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2E,6E)-: ACTIVE

응용 분야 · 3건

출처Reportedly present in tomato, ginger and cardamom.

용도Farnesal was used in the synthesis of sesquiterpene nanaimoal.

일반 설명Farnesal has been reported as specific lipid substrate for aldo-keto reductase 1B10 (AKR1B10). The incubation of farnesol with the protoplast of Botryococcus braunii B race strain leads to the formation of farnesal and 3-hydroxy-2,3-dihydrofarnesal.