3,7-디메틸옥트-6-엔-1-틴-3-올
Dehydrolinalool
기본 정보
- CAS
29171-20-8- 표준 SMILES
C#CC(C)(O)CCC=C(C)C- InChIKey
YWTIDNZYLFTNQQ-UHFFFAOYSA-N- 분자식
- C10H16O
- 평균 분자량
- 152.23 g/mol
- 단동위원소 질량
- 152.12011513
개요
Dehydrolinalool is a ynone.
이름 및 식별자
- 우선 이름
- Dehydrolinalool
- IUPAC
- 3,7-dimethyloct-6-en-1-yn-3-ol
- 현지명
- 3,7-디메틸옥트-6-엔-1-틴-3-올
- 영어명
- 3,7-dimethyloct-6-en-1-yn-3-ol
- 분자식
- C10H16O
- 분자량
- 152.23
이름 및 동의어
3,7-Dimethyloct-6-en-1-yn-3-ol29171-20-8Dehydrolinalool3,7-Dimethyl-6-octen-1-yn-3-ol6-Octen-1-yn-3-ol, 3,7-dimethyl-L06OT2435MDTXSID6057588DEHYDRO-BETA-LINALOOLRefChem:585657DTXCID20813876249-482-6Linalool, dehydro-
이름 더 보기
3,7-디메틸옥트-6-엔-1-틴-3-올(±)-Dehydrolinalool3,7-dimethyl-6-octen-1-yn-3-o3,7-dimethyloct-6-en-1-yn-3-o(+/-)-3,7-Dimethyl-6-octen-1-yn-3-ol
MFCD00129075(+/-)-dehydrolinalool2-DehydrolinaloolLinalool, dehydro- (6CI)(E)-3,7-Dimethyl-1,5,7-octatrien-3-olDehydro-.beta.-linalool2,7-Dimethyl-7-octen-5-yn-4-olDehydrolinalool, (+/-)-
데이터베이스 식별자
- CAS
29171-20-8- PubChem CID
- 62842
- DTXSID
DTXSID6057588- ChEBI
CHEBI:171913- UNII
- L06OT2435M
- EC Number
- 249-482-6
- Nikkaji
- J37.640J
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 190
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
LogP2.610
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flash Point85 °C
Boiling Point198.00 to 199.00 °C. @ 760.00 mm Hg
Melting Point-58.00 to -56.00 °C. @ 760.00 mm Hg
Vapor Pressure8.34 [mmHg]
Physical DescriptionColorless to light yellow liquid with a floral odor; [MSDSonline]
물리화학적 성질
- 끓는 점
- 198 °C · 198 °C
- 밀도
- 0.879 at · 0.879 at 20℃
- 증기압
- 3.8 Pa · 3.8Pa at 25℃
- 굴절률
- 1.46 · 1.46
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 266 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
유해성 정보
Regulatory Information
Chemical: 6-Octen-1-yn-3-ol, 3,7-dimethyl-
REACH registered substance: 3,7-dimethyloct-6-en-1-yn-3-ol (EC: 249-482-6)
6-Octen-1-yn-3-ol, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [eChemPortal: SIDSUNEP] An irritant; Not a sensitizer; No known chronic effects; [MSDSonline] No deaths in a lethal concentration study for 7 hours at 11,000 ppm; No data found on human exposures; [AIHA]
Hazard Classes and Categories
Skin Irrit. 2 (99.6%)
Flammable liquids - Category 4
Serious eye damage/eye irritation - Category 2A
안전 데이터
- tsca
- TSCA listed
- 독성
- mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0543729,
- HS 번호
- 2905299090
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as an intermediate in organic synthesis; [eChemPortal: SIDSUNEP]
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information6-Octen-1-yn-3-ol, 3,7-dimethyl-: ACTIVE
응용 분야
개요3,7-dimethyl-6-octen-1-yn-3-ol, also known as Dehydrolinalool, is a derivative of methyl heptenone and acetylene. It is used in small amounts for the production of chemical fragrances for daily use. Industrial-grade dehydrolinalool (content 92–96%) is mainly used to synthesize a series of perfumes such as linalool, nerolidol, citral and ionone, which are also important intermediates for the synthesis of vitamin A, E and K. Dehydrolinalool has a strong ability to mask bad odors, especially for disgusting hydrogen sulfide, garlic preparations and polysulfide odors. In addition, it also has the role of mosquito repellent. A sterol compound such as dehydrolinalool has excellent antibacterial activity against Escherichia coli, Enterobacter faecalis, Proteus and the like. Dehydrolinalool has high added value and is a fine chemical product with broad market prospects.
용도3,7-Dimethyl-6-octen-1-yn-3-ol is a useful synthetic intermediate in the synthesis of Methylisopseudoionone (M314920); a derivative of Ionone (I731275) which is an aroma compound found in essential oils such as rose oil, and thus can be used in the perfumery industry.
상·하류 제품 정보
상류 원료
관련 반응
9건
화합물 노트
불러오는 중…