3,7-디메틸옥트-6-엔-1-틴-3-올

3,7-디메틸옥트-6-엔-1-틴-3-올 · Dehydrolinalool · 2-Dehydrolinalool · (±)-Dehydrolinalool · DEHYDRO-BETA-LINALOOL · (+/-)-Dehydrolinalool · 3,7-dimethyl-6-octen-1-yn-3-o · 3,7-dimethyloct-6-en-1-yn-3-o

https://huagongshe.com/ko/chemical/62842

식별자 및 물리적 특성

CAS No.	29171-20-8
분자식	C10H16O
평균 분자량	152.23 g/mol
단동위원소 질량	152.12011513 g/mol
SMILES	C#CC(C)(O)CCC=C(C)C
InChIKey	YWTIDNZYLFTNQQ-UHFFFAOYSA-N
PubChem CID	62842
ChEBI	CHEBI:171913
EC No.	249-482-6
DTXSID	DTXSID6057588
현지명	3,7-디메틸옥트-6-엔-1-틴-3-올

화학 및 물리적 성질

XLogP	2.2
극성 표면적	20.2
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	4
무거운 원자 수	11
형식 전하	0
복잡도	190
물질 분류	Other Classes -> Other Organic Compounds
LogP(분배 계수)	2.610
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
인화점	85 °C
끓는 점	198.00 to 199.00 °C. @ 760.00 mm Hg198 °C
녹는점	-58.00 to -56.00 °C. @ 760.00 mm Hg
증기압	8.34 [mmHg]3.8Pa at 25℃
Physical Description	Colorless to light yellow liquid with a floral odor[MSDSonline]
밀도	0.879 at 20℃
굴절률	1.46
저장 조건	2-8°C
용해도	클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	기름
pKa(산도 계수)	13.29±0.29(Predicted)
색상	투명 무색
냄새	100.00%에서. 스위트 머스크 왁시 암브레트 드라이 우디
향취 유형	사향
InChI	InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3
InChIKey	YWTIDNZYLFTNQQ-UHFFFAOYSA-N
SMILES	C#CC(C)(O)CC/C=C(\C)/C
LogP(분배 계수)	2.61 at 25℃ and pH7
EPA	Dehydrolinalool (29171-20-8)

안전 및 규제

GHS 분류	WarningH315 (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.H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
규제 정보	Chemical: 6-Octen-1-yn-3-ol, 3,7-dimethyl-Status: Active Update: 05-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/128006-Octen-1-yn-3-ol, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	A skin and eye irritant[eChemPortal: SIDSUNEP] An irritantNot a sensitizerNo known chronic effects[MSDSonline] No deaths in a lethal concentration study for 7 hours at 11,000 ppmNo data found on human exposures[AIHA]
Hazard Classes and Categories	Skin Irrit. 2 (99.6%)Flammable liquids - Category 4Serious eye damage/eye irritation - Category 2A
TSCA 등재 상태	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,
관세 코드	2905299090

용도

개요

3,7-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.

용도

3,7-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.