CAS 459-80-3 3,7-Dimethylocta-2,6-dienoic acid (HCID 9989)

개요

3,7-dimethylocta-2,6-dienoic acid has been reported in Cymbopogon citratus and Monocyclanthus vignei with data available.

이름 및 식별자

우선 이름: 3,7-Dimethylocta-2,6-dienoic acid
IUPAC: 3,7-dimethylocta-2,6-dienoic acid
현지명: 제라닉애씨드
영어명: Geranic acid
분자식: C10H16O2
분자량: 168.23

이름 및 동의어

DTXSID0047115DTXCID8027115RefChem:1066156207-299-93,7-Dimethylocta-2,6-dienoic acidDecaprenoic acid3,7-Dimethylocta-2,6-dienoateZHYZQXUYZJNEHD-UHFFFAOYSA-NGeranic acid (6CI)SCHEMBL794673orb3141720CHEMBL3182124

이름 더 보기

제라닉애씨드3,7-DIMETHYL-2,6-OCTADIENOIC ACIDGERANIDgeranicaciGeranic acidRARECHEM AL BO 0140Geranic acid, sum of isomersGeranic acid 85% stabilized3,7-dimethyl-6-octadienoicacid

AKOS028108459NS00012491NS00080777

데이터베이스 식별자

CAS: 459-80-3
PubChem CID: 9989
DTXSID: DTXSID0047115
ChEMBL: CHEMBL3182124
EC Number: 207-299-9

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 208

실험 및 물리화학적 성질

Boiling Point250.00 °C. @ 760.00 mm Hg

Melting Point21.00 °C. @ 760.00 mm Hg

Physical DescriptionLiquid

물리화학적 성질

녹는점: 185 · 185-186 °C (decomp)
끓는 점: 250 °C · 250 °C(lit.)
밀도: 0.97 g/mL · 0.97 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.484(lit.)
FEMA: 4121 · 4121 | GERANIC ACID
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 2 O: · H2O: 불용성
산도 계수 (pKa): 5.17 · 5.17±0.33(Predicted)
물리적 상태: liquid
색상: Colorless liquid, slightly viscous, and increasing in viscosity with age or exposure to air and daylight.
냄새: 10 % · 프로필렌 글리콜 중 10.00%. 건조,잡초,산성,녹색,곰팡이,발,우디
냄새 유형: 녹색
생물학적 소스: synthetic
수용성: 2 O: · H2O: insolublealcohol: soluble
JECFA Number: 1825 · 1825
BRN: 1763804 · 1763804
화장품 원료 기능: pH 조절제향기향수탈취제향료
InChI: 1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-N
SMILES: C\C(C)=C\CC\C(C)=C\C(O)=O
LogP: 3.46 · 3.46
EPA: 2 · 2,6-Octadienoic acid, 3,7-dimethyl- (459-80-3)

화학적 성질

Colorless viscous liquid; neat; sweet, foral green, geranium leafike, woody with a citrus orange body nuance.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P264, P280, P302+P352, P317, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 311 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: RG5380000
HS 번호: 2916199590
risk_code: 21-38
hazard_code: Xn,Xi
safety_code: 36/37
기존화학 물질: KE-11585
F 고인화성물질: 10
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalSkin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

응용 분야 · 3건

출처Reported found in tea, tomato and wine

용도Possible uses: orange, tea, mint, ripe fruit and melon notes.

일반 설명Geranic acid is a monoterpenemainly used in flavor, fragrance, cosmetics and agro-industries. In vitro studies show that geranic acid exhibits strong inhibitory activity against Fusarium graminearum and Colletotrichum graminicola, the two main fungal pathogens of maize. It may be responsible for the potent tyrosinase inhibitory activity of lemongrass (Cymbopogon citratus).

제조 방법

생산 방법Geranic acidacid is produced1) from 2-Methylhepten-2-one-6 with Iodoor Bromoacetic ester and a Zinc type catalyst.2) by oxidation of Citral.

상·하류 제품 정보

상류 원료

하류 제품

로즈케톤-4 Citronellic acid

공급사79 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]

国药集团化学试剂有限公司86-21-63210123 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

화합물 노트

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제라닉애씨드

기본 정보

개요