다이하이드로시트로넬올

3,7-Dimethyl-1-octanol

HCID 7792CAS 106-21-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)CCCC(C)CCO
InChIKey: PRNCMAKCNVRZFX-UHFFFAOYSA-N
분자식: C10H22O
평균 분자량: 158.28 g/mol
단동위원소 질량: 158.16706532

개요

(R)-Dihydrocitronellol is an aliphatic alcohol.

이름 및 식별자

우선 이름: 3,7-Dimethyl-1-octanol
IUPAC: 3,7-dimethyloctan-1-ol
현지명: 다이하이드로시트로넬올
영어명: 3,7-Dimethyl-1-octanol
분자식: C10H22O
분자량: 158.28

이름 및 동의어

3,7-Dimethyloctan-1-ol3,7-Dimethyl-1-octanol106-21-8TetrahydrogeraniolDihydrocitronellolGeraniol tetrahydride1-OCTANOL, 3,7-DIMETHYL-Dimethyl octanolGeraniol, perhydro-FEMA No. 2391DTXSID5044360DPY9K1927C

이름 더 보기

다이하이드로시트로넬올FEMA 23913,7-dimethyl-octan-1-olPeralgolNSC 18917

NSC-18917DTXCID3024360RefChem:587712203-374-5DimethyloctanolPelargolPerhydrogeraniol2,6-Dimethyl-8-octanol

데이터베이스 식별자

CAS: 106-21-8、1117-60-8、1333-49-9、68680-98-8
PubChem CID: 7792
DTXSID: DTXSID5044360
ChEMBL: CHEMBL3181881
ChEBI: CHEBI:195928
UNII: DPY9K1927C
EC Number: 203-374-5、215-593-3
Nikkaji: J37.634E

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 78.9

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

FragrancesFragrance Ingredient (3,7-Dimethyl-1-octanol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.826-0.842

Flavoring AgentsEU Flavoring substances

Solubility · 2건

soluble in most fixed oils and propylene glycol; insoluble in glycerol

1 ml in 3 ml 70% alcohol (in ethanol)

물리화학적 성질

녹는점: -1.53 °C · -1.53°C (estimate)
끓는 점: 98 · 98-99 °C/9 mmHg (lit.)
밀도: 0.828 g/mL · 0.828 g/mL at 20 °C (lit.)
증기 밀도: 5.4 · 5.4 (vs air)
증기압: 0.01 mm · <0.01 mm Hg ( 20 °C)
굴절률: 20 · n20/D 1.436(lit.)
FEMA: 2391 · 2391 | 3,7-DIMETHYL-1-OCTANOL
인화점: 203 °F · 203 °F
저장 조건: Sealed in dry,Room Temperature
용해도: Insoluble in water, soluble in alcohol and oils.
물리적 상태: 액체
산도 계수 (pKa): 15.13 · 15.13±0.10(Predicted)
색상: 무색의
냄새: 100 %에서 · 100.00%에서. 왁스 같은 비눗물 알데히드 가죽 같은 곰팡내 나는 감귤류 녹색
냄새 유형: 꽃향기
생물학적 소스: synthetic
수용성: 64 mg/L · 64mg/L at 20℃
JECFA Number: 272 · 272
BRN: 1719638 · 1719638
Henry's Law Constant: 3.3 · 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
화장품 원료 기능: 향기향수
InChI: 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChIKey: PRNCMAKCNVRZFX-UHFFFAOYSA-N
SMILES: CC(C)CCCC(C)CCO
LogP: 3.9 at · 3.9 at 35℃
EPA: 1 · 1-Octanol, 3,7-dimethyl- (106-21-8)

화학적 성질

3,7-Dimethyl-1-octanol has a sweet, rosy odor and bitter tas

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3.5% (63 of 1818) of reports.

Warning

H315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1818 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 6건

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

Chemical: 1-Octanol, dimethyl-

Regulation (EC) No 1831/2003 (amended)

1-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11720

Tetrahydrogeraniol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2건

Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesSkin Irrit. 2 (96.5%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: RH0900000
ridadr: UN 3082 9 / PGIII
HS 번호: 29051990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-26-36
기존화학 물질: KE-11635
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

U.S. Production2023: <75,000 lb

Consumer UsesFragrance

Industry UsesOther

Household ProductsInformation on 15 consumer products that contain Dihydrocitronellol in the following categories is provided:

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 Information · 3건

All Other Chemical Product and Preparation Manufacturing

1-Octanol, 3,7-dimethyl-: ACTIVE

1-Octanol, dimethyl-: ACTIVE

응용 분야

용도3,7-Dimethyl-1-octanol was employed as medium supplement in the anaerobic enrichment cultures of Pseudomonas citronellolis.2

일반 설명3,7-Dimethyl-1-octanol is an fragrance ingredient and its toxicologic and dermatologic review as a fragrance ingredient was reported.

제조 방법

Usually prepared by hydrogenation of geraniol, citronellol or citronellal.

생산 방법3,7-Dimethyl-1-octanol is commercially produced by the reduction of geraniol or by the reduction of citronellol, citronellal, or citral. It is used in fragrances and in foods.