6-Octenal, 3,7-dimethyl-, (3R)- (HCID 75427)

개요

(R)-(+)-citronellal is the (3R)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is an enantiomer of a (S)-(-)-citronellal.

이름 및 식별자

우선 이름: 6-Octenal, 3,7-dimethyl-, (3R)-
IUPAC: (3R)-3,7-dimethyloct-6-enal
현지명: (+)-시트로넬랄
영어명: (+)-CITRONELLAL
분자식: C10H18O
분자량: 154.25

이름 및 동의어

(R)-3,7-Dimethyloct-6-enal6-Octenal, 3,7-dimethyl-, (3R)-6-Octenal, 3,7-dimethyl-, (R)-EINECS 219-194-5EC 219-194-56-Octenal, 3,7-dimethyl-, (theta)-RefChem:544134219-194-5(R)-(+)-Citronellal2385-77-5(+)-Citronellal(3R)-3,7-dimethyloct-6-enal

이름 더 보기

(+)-시트로넬랄D-CitronellalCITRONELLAL(D-)CITRONELLAL (R+)(+)-CITRONELLAL 95+%Citronellal Impurity 1(R)-(+)-Citronellal,90%

(R)-citronellal(3R)-(+)-citronellal(3R)-3,7-Dimethyl-6-octenal(R)-3,7-dimethyl-6-octenalMFCD00067089(+)-Citronellal (>90%)3,7-Dimethyl-6-octenal, (3R)-CS-0089462

데이터베이스 식별자

CAS: 2385-77-5
PubChem CID: 75427
DTXSID: DTXSID6044482
ChEMBL: CHEMBL1081721
ChEBI: CHEBI:299
EC Number: 219-194-5
Nikkaji: J43.580E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 5
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]

LogP · 2건

3.83

Boiling Point207.00 °C. @ 760.00 mm Hg

Melting Point< 25 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 25 °C · 25°C
끓는 점: 207 °C · 207 °C(lit.)
밀도: 0.851 g/mL · 0.851 g/mL at 25 °C(lit.)
증기압: 33.9 Pa · 33.9Pa at 25℃
굴절률: 20 · n20/D 1.448(lit.)
인화점: 185 °F · 185 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(적게), 에틸아세테이트(약간)에 용해됨
물리적 상태: 기름
색상: 무색
냄새: 100 %에서 · 100.00%에서. 신선한 허브 감귤류
냄새 유형: 약초
수용성: 88 mg/L · 88mg/L
Merck: 2329 · 2329
BRN: 1720791 · 1720791
InChI: 1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
InChIKey: NEHNMFOYXAPHSD-SNVBAGLBSA-N
SMILES: C[C@H](CC\C=C(\C)C)CC=O
LogP: 3.83 at · 3.83 at 25℃
EPA: 6 · 6-Octenal, 3,7-dimethyl-, (3R)- (2385-77-5)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 146 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 6-Octenal, 3,7-dimethyl-, (R)-

Status: Active Update: 13-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22664

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2912190090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

General Manufacturing Information6-Octenal, 3,7-dimethyl-, (3R)-: ACTIVE

응용 분야 · 1건

용도(+)-Citronellal is a monoterpene compound that is formed by the metabolism of plants. (+)-Citronellal is a natural insect repellant, and is the main component of citronellal oil. (+)-Citronellal is also used as a starting material in the one pot synthesis of (-)-Menthol (M218875).