3,7-Dimethyl-1,7-octanediol

HCID 249494CAS 107-74-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(CCO)CCCC(C)(C)O
InChIKey
FPCCDPXRNNVUOM-UHFFFAOYSA-N
분자식
C10H22O2
평균 분자량
174.28 g/mol
단동위원소 질량
174.16197994

이름 및 식별자

우선 이름
3,7-Dimethyl-1,7-octanediol
IUPAC
3,7-dimethyloctane-1,7-diol
영어명
Hydroxycitronellol
분자식
C10H22O2
분자량
174.28

이름 및 동의어

Hydroxycitronellol3,7-Dimethyloctane-1,7-diol107-74-41,7-Octanediol, 3,7-dimethyl-3,7-Dimethyl-1,7-octanediolCitronellol, hydroxy-FEMA No. 2586HydroxydihydrocitronellolDTXSID6044513R0B4U2I48WNSC-406140DTXCID4024513
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.9
극성 표면적
40.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
6
무거운 원자 수
12

실험 및 물리화학적 성질

Density0.922-0.930
Solubility · 2건

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 · 2건

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

colourless very viscous liquid; mild sweet odour

물리화학적 성질

녹는점
47.36 °C · 47.36°C (estimate)
끓는 점
252.5 °C · 252.5°C
밀도
0.918 · 0.9180
증기압
0.01 · 0.01-0.36Pa at 20-50℃
굴절률
1.4599 · 1.4599
FEMA
2586 · 2586 | HYDROXYCITRONELLOL

화학적 성질

Hydroxycitronellol has an odor reminiscent of rose and grape hyacinth.

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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 · 1건

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

규제 정보

Regulatory Information · 3건

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.

안전 데이터

tsca
TSCA listed
독성
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
기존화학 물질
KE-11629

화학 및 산업

약리 정보

Cellular LocationsCytoplasm；Extracellular；Membrane

용도 및 제조

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 · 4건

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
응용 분야 · 2건

개요Hydroxyeitronellol 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.

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

제조 방법

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.

상·하류 제품 정보

상류 원료

공급사44 곳

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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