(R)-3,7-ジメチルオクタン-1,7-ジオール

3,7-Dimethyl-1,7-octanediol

HCID 249494CAS 107-74-4
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(CCO)CCCC(C)(C)O
InChIKey
FPCCDPXRNNVUOM-UHFFFAOYSA-N
分子式
C10H22O2
平均分子量
174.28 g/mol
単同位体質量
174.16197994

名称と識別子

優先名称
3,7-Dimethyl-1,7-octanediol
IUPAC
3,7-dimethyloctane-1,7-diol
現地名
(R)-3,7-ジメチルオクタン-1,7-ジオール
英語名
Hydroxycitronellol
分子式
C10H22O2
分子量
174.28

名称と別名

Hydroxycitronellol3,7-Dimethyloctane-1,7-diol107-74-41,7-Octanediol, 3,7-dimethyl-3,7-Dimethyl-1,7-octanediolCitronellol, hydroxy-FEMA No. 2586HydroxydihydrocitronellolDTXSID6044513R0B4U2I48WNSC-406140DTXCID4024513
名称をさらに表示
(+)-ヒドロキシシトロネロール[R,(+)]-3,7-ジメチル-1,7-オクタンジオール3,7-ジメチルオクタン-1,7-ジオール(R)-3,7-ジメチルオクタン-1,7-ジオール[S,(-)]-3,7-ジメチル-1,7-オクタンジオール3,7-ジメチル-1,7-オクタンジオール(-)-ヒドロキシシトロネロールヒドロキシシトロネロールFEMA 2586HYDROXYOLhydroxy-citronelloHvdroxycitronellol3,7-dimethyloctane-3,7-dimethyl-7-octanediolMethoxyprene impurities 6Methoxyprotene impurity 6
RefChem:147158203-517-1Citronellol hydrate7-Hydroxy-3,7-dimethyloctan-1-ol1,2-Octandiol, 3,7-dimethyl-2,8-Octanediol, 2,6-dimethyl-MFCD00046005(+/-)-Hydroxycitronellol

データベース識別子

CAS
107-74-4
PubChem CID
249494
DTXSID
DTXSID6044513
ChEMBL
CHEMBL3187980
ChEBI
CHEBI:179046
UNII
R0B4U2I48W
EC Number
203-517-1
Nikkaji
J26.180G

物性

構造計算による物性

XLogP
1.9
極性表面積
40.5 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
6
重原子数
12

実験および物理化学的性質

Density0.922-0.930
Solubility · 2 件

slightly soluble in water; soluble in alcohol and oils

1 ml in 1 ml 60% alcohol (in ethanol)

Boiling Point263 °C; 156 °C (15 mm Hg)
Refractive Index1.455-1.460
Physical Description · 2 件

Colorless liquid with a mild floral odor; [Fleurchem MSDS]

colourless very viscous liquid; mild sweet odour

物理化学的性質

融点
47.36 °C · 47.36°C (estimate)
沸点
252.5 °C · 252.5°C
比重(密度)
0.918 · 0.9180
蒸気圧
0.01 · 0.01-0.36Pa at 20-50℃
屈折率
1.4599 · 1.4599
FEMA
2586 · 2586 | HYDROXYCITRONELLOL

化学的性質

化学的特性Hydroxycitronellol has an odor reminiscent of rose and grape hyacinth.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 91.1% (1520 of 1669) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 1520 of 1669 companies (only 8.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 1669 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1520 of 1669 reports by companies.；There are 2 notifications provided by 149 of 1669 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1,7-Octanediol, 3,7-dimethyl-

Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23805

1,7-Octanediol, 3,7-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards Summary · 1 件

A mild skin irritant; [RTECS] Fragrance ingredient with positive human patch test results (6% in 218 patients), but insufficient data to classify as established contact allergen in humans; [EC: SCCS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Fleurchem MSDS] See Citronellol.

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 3 件

Chemical: 1,7-Octanediol, 3,7-dimethyl-

Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23805

1,7-Octanediol, 3,7-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

安全データ

tsca
TSCA listed
毒性
Both the acute oral LD50 value in rats and the acute dermal LD50 valuein rabbits exceeded 5 g/kg(Levenstein, 1973).
safety_code
24/25

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular；Membrane

用途と製造

UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation on 5 consumer products that contain Hydroxycitronellol in the following categories is provided:；• Auto Products；• Inside the Home；• Personal Care
Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1,7-Octanediol, 3,7-dimethyl-: ACTIVE
応用分野 · 3 件

用途香料・香辛料

説明Hydroxyeitronellol has an odor reminiscent of rose and grape hyacinth. May be prepared by hydrogenation (under pressure in presence of Raney Ni) of 3,7-dimethyl-7-hydroxy-octan-l-al; also in good yields by catalytic hydrogenation (using Raney Ni) of 1.2-epoxy-3,7-dimethyl-octan-7-ol.

天然物の起源Reported found in high bush blueberry, grapes, skim milk powder and white wine.

調製方法

製造方法By hydrogenation (under pressure in presence of Raney Ni) of 3,7-dimethyl-7-hydroxy-octan-1-al; also in good yields by catalytic hydrogenation (using Raney Ni) of 1,2-epoxy-3,7-dimethyl-octan-7-ol.

上流・下流製品情報

サプライヤー44 社

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Shaanxi LonierHerb Bio Technology Co Ltd+86-86-+86-86-029-87551862 15002946897 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都健腾生物技术有限公司028-85159085 · [email protected]
Syntechem Co.,Ltd[email protected]

関連反応

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