3,7-Dimethyloctan-1,7-diol

3,7-Dimethyl-1,7-octanediol

HCID 249494CAS 107-74-4
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Grundinformationen

Standard-SMILES
CC(CCO)CCCC(C)(C)O
InChIKey
FPCCDPXRNNVUOM-UHFFFAOYSA-N
Summenformel
C10H22O2
Durchschnittliche Molmasse
174,28 g/mol
Monoisotopische Masse
174,16197994

Namen und Bezeichner

Bevorzugter Name
3,7-Dimethyl-1,7-octanediol
IUPAC
3,7-dimethyloctane-1,7-diol
Lokaler Name
3,7-Dimethyloctan-1,7-diol
Englischer Name
Hydroxycitronellol
Summenformel
C10H22O2
Molmasse
174.28

Namen und Synonyme

Hydroxycitronellol3,7-Dimethyloctane-1,7-diol107-74-41,7-Octanediol, 3,7-dimethyl-3,7-Dimethyl-1,7-octanediolCitronellol, hydroxy-FEMA No. 2586HydroxydihydrocitronellolDTXSID6044513R0B4U2I48WNSC-406140DTXCID4024513
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,9
Polarare Oberfläche (TPSA)
40,5 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
6
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Density0.922-0.930
Solubility · 2 Einträge

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 Einträge

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

colourless very viscous liquid; mild sweet odour

Physikochemische Eigenschaften

Schmelzpunkt
47.36 °C · 47.36°C (estimate)
Siedepunkt
252.5 °C · 252.5°C
Dichte
0.918 · 0.9180
Dampfdruck
0.01 · 0.01-0.36Pa at 20-50℃
Brechungsindex
1.4599 · 1.4599
FEMA
2586 · 2586 | HYDROXYCITRONELLOL

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 Eintrag

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

Regulatorische Informationen

Regulatory Information · 3 Einträge

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.

Sicherheitsdaten

tsca
TSCA listed
Toxizität
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

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular；Membrane

Verwendung und Herstellung

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 Einträge

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
Anwendungen · 2 Einträge

BeschreibungHydroxyeitronellol 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.

OccurrenceReported found in high bush blueberry, grapes, skim milk powder and white wine.

Darstellung

synthetischeBy 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.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter44 Anbieter

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]

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