L-다이하이드로제라니올

Beta-citronellol, (S)-

HCID 7793CAS 7540-51-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(C)=CCC[C@H](C)CCO
InChIKey
QMVPMAAFGQKVCJ-JTQLQIEISA-N
분자식
C10H20O
평균 분자량
156.26 g/mol
단동위원소 질량
156.15141526

개요

(S)-(-)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol.

이름 및 식별자

우선 이름
Beta-citronellol, (S)-
IUPAC
(3S)-3,7-dimethyloct-6-en-1-ol
현지명
L-다이하이드로제라니올
영어명
BETA-RHODINOL
분자식
C10H20O
분자량
156.27

이름 및 동의어

7540-51-4l-Citronellol(S)-3,7-dimethyloct-6-en-1-ol(-)-Citronellol(S)-citronellol(S)-(-)-beta-Citronellol(-)-3,7-Dimethyloct-6-en-1-ol6-Octen-1-ol, 3,7-dimethyl-, (3S)-DTXSID1041550CITRONELLOL, L-6-Octen-1-ol, 3,7-dimethyl-, (S)-3S,7-dimethyloct-6-en-1-ol
이름 더 보기
L-다이하이드로제라니올(-)-beta-Citronellol(-)-β-CitronellolB-RhodinolL-RHODINOLFema no. 2309BETA-RHODINOL
8RSY5Y5658(-)-(s)-citronellolEINECS 231-415-7(S)-(-)-.BETA.-CITRONELLOL6-Octen-1-ol, 3,7-dimethyl-, (-)-AI3-09552DTXCID9021550.BETA.-CITRONELLOL, (S)-

데이터베이스 식별자

CAS
7540-51-4
PubChem CID
7793
DTXSID
DTXSID1041550
ChEMBL
CHEMBL1907995
ChEBI
CHEBI:88
UNII
8RSY5Y5658
EC Number
231-415-7
Nikkaji
J67.958E

물성

구조 계산 물성

XLogP
3.2
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
5
무거운 원자 수
11

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
CosmeticsCosmetics ingredient -> Base; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)
Fragrances · 2건

Fragrance substance (Citronellol) -> IFRA amendment 49

Fragrance Ingredient (l-Citronellol) -> IFRA transparency List

Flavoring AgentsEU Flavoring substances
Boiling Point225.00 °C. @ 760.00 mm Hg

물리화학적 성질

끓는 점
225 · 225-226 °C(lit.)
밀도
0.856 g/mL · 0.856 g/mL at 25 °C(lit.)
증기압
0.02 mm · ~0.02 mm Hg ( 25 °C)
굴절률
20 · n20/D 1.456
FEMA
2309 · 2309 | DL-CITRONELLOL
인화점
210 °F · 210 °F

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, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 394 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: 6-Octen-1-ol, 3,7-dimethyl-, (S)-

Regulation (EC) No 1831/2003 (amended)

Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25600

6-Octen-1-ol, 3,7-dimethyl-, (S)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, (S)-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
2
tsca
TSCA listed
독성
LD50 orally in Rabbit: 3450 mg/kg LD50 dermal Rabbit 2650 mg/kg
HS 번호
29052220
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

IFRA Fragrance Standards · 6건

Citronellol

106-22-9:; 3,7-Dimethyl-6-octen-1-ol; 6-Octen-1-ol, 3,7-dimethyl-; Citronellol; dl-Citronellol; Rhodinol pure (commercial name); 1117-61-9:; 3,7-Dimethyloct-6-en-1-ol; 6-Octen-1-ol, 3,7-dimethyl-, (R)-; (R)-3,7-Dimethyloct-6-en-1-ol; (+)-ß-Citronellol; (+)-(R)-Citronellol; 26489-01-0:; 6-Octen-1-ol, 3,7-dimethyl-,(+/-)-; 6812-78-8:; 3,7-Dimethyloct-7-en-1-ol; 7-Octen-1-ol, 3,7-dimethyl-,(S)-; 3,7-Dimethyl-(6-or 7-)octen-1-ol; 3,7-Dimethyl-7-octen-1-ol; 141-25-3:; 3,7-Dimethyloct-7-en-1-ol; 7-Octen-1-ol, 3,7-dimethyl- (isomer unspecified); α-Citronellol; Rhodinol (commercial name); 7540-51-4:; 3,7-Dimethyloct-6-en-1-ol; (-)-3,7-Dimethyloct-6-en-1-ol; (S)-3,7-Dimethyl-6-octen-1-ol; 6-Octen-1-ol, 3,7-dimethyl-, (S)-; l-Citronellol

IFRA_STD_022.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsCosmetics product ingredient: Citronellol /+- 3,7-dimethyloct-6-en-1-ol (CITRONELLOL; (3R)-3,7-dimethyloct-6-en-1-ol; (3S)-3,7-dimethyloct-6-en-1-ol)
Use ClassificationFragrance Ingredients
General Manufacturing Information6-Octen-1-ol, 3,7-dimethyl-, (3S)-: ACTIVE
Restriction Limits in the Finished Product (%) · 6건

2.2 [Products applied to the lips]

0.67 [Products applied to the axillae]

13 [Products applied to the face/body using fingertips]

12 [Products related to fine fragrances]

3.2 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

3.2 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

응용 분야

용도L-Citronellol as fragrance ingredient.

일반 설명Citronellol is a monoterpene alcohol found in essential oils of Cymbopogon winterianus Jowitt. S-()-isomer that is less common. It is prevalent in geranium and citronella oils.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
南京予善化工有限公司025-025-85281586 +86-18105181009

추가 설명

정의ChEBI: A citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer).

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