다이하이드로시트로넬올
3,7-Dimethyl-1-octanol
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기본 정보
- CAS
106-21-8- 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 물성보충 중
- XLogP
- 3.6
- 극성 표면적
- 20.2 Ų
- 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
soluble in most fixed oils and propylene glycol; insoluble in glycerol
1 ml in 3 ml 70% alcohol (in ethanol)
Boiling Point213 °C
Refractive Index1.435-1.445
Physical Description
Liquid
colourless liquid with a sweet, rose-like odour
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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
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
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
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.
상·하류 제품 정보
상류 원료
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