Citronellic acid (HCID 10402)

개요

Citronellic acid is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a flavouring agent and a plant metabolite. It is a monoterpenoid, a monounsaturated fatty acid and a medium-chain fatty acid. It is functionally related to a citronellal.

이름 및 식별자

우선 이름: Citronellic acid
IUPAC: 3,7-dimethyloct-6-enoic acid
영어명: CITRONELLIC ACID
분자식: C10H18O2
분자량: 170.25

이름 및 동의어

Citronellic acid3,7-dimethyloct-6-enoic acid502-47-63,7-Dimethyl-6-octenoic acidRhodinolic acidRhodinic Acid6-OCTENOIC ACID, 3,7-DIMETHYL-FEMA No. 3142DTXSID10471061JJT408R87DTXCID9027106CHEBI:80507

이름 더 보기

FEMA 3142TIMTEC-BB SBB006596Citronellic acid 98%Citronellic Acid >(+/-)-CITRONELLIC ACID

RefChem:577476207-939-7Citronellate57030-77-0MFCD00002728EINECS 207-939-7BRN 1722960Callitrol

데이터베이스 식별자

CAS: 502-47-6
PubChem CID: 10402
DTXSID: DTXSID1047106
ChEMBL: CHEMBL2288023
ChEBI: CHEBI:80507
UNII: 1JJT408R87
EC Number: 207-939-7
Nikkaji: J11.776E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

FragrancesFragrance Ingredient (3,7-Dimethyl-6-octenoic acid) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.920-0.926 (20 °C)

Flavoring AgentsEU Flavoring substances

물리화학적 성질

끓는 점: 121 · 121-122 °C1 mm Hg(lit.)
밀도: 0.923 g/mL · 0.923 g/mL at 25 °C(lit.)
FEMA: 3142 · 3142 | 3,7-DIMETHYL-6-OCTENOIC ACID
굴절률: 20 · n20/D 1.454(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Storage temp. 2-8°C
용해도: Almost insoluble in water, soluble in tslcohol and oils.
산도 계수 (pKa): 4.78 · 4.78±0.10(Predicted)
물리적 상태: 투명한 액체
색상: 무색~연황색
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 녹색 잔디 연기가 자욱한 지방 꽃
냄새 유형: 녹색
생물학적 소스: synthetic
수용성: 물에 불용성.
JECFA Number: 1221 · 1221
화장품 원료 기능: 항지루성항균향기
InChI: 1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
InChIKey: GJWSUKYXUMVMGX-UHFFFAOYSA-N
SMILES: CC(CC\C=C(\C)C)CC(O)=O
LogP: 3.35 · 3.35
EPA: 6 · 6-Octenoic acid, 3,7-dimethyl- (502-47-6)

화학적 성질

Citronellic acid has a green-grassy odor.

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H311 (> 99.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1635 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 6-Octenoic acid, 3,7-dimethyl-

Regulation (EC) No 1831/2003 (amended)

6-Octenoic acid, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin irritant; Toxic by skin absorption; [Sigma-Aldrich MSDS] See Citronellol.

Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: RH3230000
ridadr: UN 2810 6.1/PG 3
HS 번호: 29161995
risk_code: 21-38
hazard_code: Xn
safety_code: 36/37
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-11663
Hazard Classifications: Acute Tox. 3 DermalSkin Irrit. 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

UsesUsed as a flavoring agent; [FDA]

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information6-Octenoic acid, 3,7-dimethyl-: ACTIVE

응용 분야 · 2건

출처The d-form is reportedly a constituent of Java citronella, geranium, Borosma pulchellum, Xanthoxylum piperitum, bitter-orange leaves, lemongrass, Calytrix virgata and Calytrix tetragona leaves; the l-form has been reportedly identified in cypress oil (Callitirs glauca R. Br.), Callitirs intratropica, in the oil of Chamaecyparis obtusa and of Thujopsis dolabrata; the d,l-form is isolated from camphor oil. Also reported found in mandarin peel oil, swangi (Citrus hystrix D.C.), peppermint oil and black tea.

용도Citronellic acid was used in synthesis of stereoisomers of 3,11- dimethylnonacosan-2-one and 29-hydroxy-3,11-dimethylnonacosan-2-one.

제조 방법

By oxidation of citronellal; also by the conversion of pulegone.

상·하류 제품 정보

상류 원료

하류 제품

7-isopropyl-4-methyloxepan-2-one

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

연결된 노트

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Citronellic acid

기본 정보

개요