Beta-citronellol, (S)- (HCID 7793)

概要

(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.

名称と識別子

優先名称: Beta-citronellol, (S)-
IUPAC: (3S)-3,7-dimethyloct-6-en-1-ol
現地名: (-)-β-シトロネロール
英語名: BETA-RHODINOL
分子式: C10H20O
分子量: 156.27

名称と別名

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

名称をさらに表示

(-)-β-シトロネロール[S,(-)]-3,7-ジメチル-6-オクテン-1-オールβ-ロジノール(-)-レボシトロール(S)-3,7-ジメチル-6-オクテン-1-オール(3S)-3,7-ジメチル-6-オクテン-1-オール(-)-シトロネロール(-)-セフロールL-シトロネロ-ル(S)-(-)-β-シトロネロール(S)-(-)-3,7-ジメチル-6-オクテン-1-オール（S）-3，7-ジメチルオクタ-6-エン-1-オールL-シトロネロールシトロネロール, L-(-)-β-シトロネロール, 99%(-)-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)-

データベース識別子

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

物性

構造計算による物性

XLogP: 3.2
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 5
重原子数: 11
形式電荷: 0
複雑度: 112

実験および物理化学的性質

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

CosmeticsCosmetics ingredient -> Base; Flavor; Fragrance; Moisturizing/Humectant; Other (Specify)

Fragrances · 2 件

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

物理化学的性質

沸点: 225 · 225-226 °C(lit.)
比重(密度): 0.856 g/mL · 0.856 g/mL at 25 °C(lit.)
蒸気圧: 0.02 mm · ~0.02 mm Hg ( 25 °C)
屈折率: 20 · n20/D 1.456
FEMA: 2309 · 2309 | DL-CITRONELLOL
闪点: 210 °F · 210 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: クロロホルム（可溶）、酢酸エチル（微量）、メタノール（可溶）
外見: liquid
酸解離定数(Pka): 15.13 · 15.13±0.10(Predicted)
色: 無色
比重: 0.87 · 0.87
臭い (Odor): 100 %で。フローラル · 100.00%で。フローラルローズワックス状ゼラニウムオイルパウダリー
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 325.6 mg/L · 325.6mg/L at 20℃
Merck: 14 · 14,2330
JECFA Number: 1219 · 1219
BRN: 1721505 · 1721505
主な用途: 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
化粧品成分の機能: 香料香料
InChI: 1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
InChIKey: QMVPMAAFGQKVCJ-JTQLQIEISA-N
SMILES: C[C@H](CCO)CC\C=C(\C)C
LogP: 3.66 at · 3.66 at 40℃
EPAの化学物質情報: 6 · 6-Octen-1-ol, 3,7-dimethyl-, (3S)- (7540-51-4)

化学的性質

化学的特性Clear Colorless Liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 4 件

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%)

安全データ

F: 8-10
wgk: 2
tsca: TSCA listed
毒性: LD50 orally in Rabbit: 3450 mg/kg LD50 dermal Rabbit 2650 mg/kg
hs_code: 29052220
risk_code: 36/37/38
化審法: (2)-258
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
自然発火温度: 240 °C
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

IFRA Fragrance Standards · 6 件

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; (+)-Ã-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); Î±-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 (%) · 6 件

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)]

応用分野 · 3 件

用途香料原料、有機合成原料。

使用L-Citronellol as fragrance ingredient.

一般的な説明Citronellol 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.