Dehydrolinalool (HCID 62842)

概要

Dehydrolinalool is a ynone.

名称と識別子

優先名称: Dehydrolinalool
IUPAC: 3,7-dimethyloct-6-en-1-yn-3-ol
現地名: 3,7-ジメチル-6-オクテン-1-イン-3-オール
英語名: 3,7-dimethyloct-6-en-1-yn-3-ol
分子式: C10H16O
分子量: 152.23

名称と別名

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-

名称をさらに表示

デヒドロ-β-リナロオールデヒドロリナロオール3,7-ジメチル-6-オクテン-1-イン-3-オールデヒドロ-β-リナロールデヒドロリナロール2-Deヒドロルiナルoオル3，7-ジメチル-6-オクテン-1-イン-3-オール（別名：デヒドロ-β-リナロール）(±)-デヒドロリナロール(±)-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

(+/-)-dehydrolinalool2-DehydrolinaloolMFCD00129075Linalool, dehydro- (6CI)(E)-3,7-Dimethyl-1,5,7-octatrien-3-olDehydro-.beta.-linalool2,7-Dimethyl-7-octen-5-yn-4-olDehydrolinalool, (+/-)-

データベース識別子

CAS: 29171-20-8
PubChem CID: 62842
DTXSID: DTXSID6057588
ChEBI: CHEBI:171913
UNII: L06OT2435M
EC Number: 249-482-6
Nikkaji: J37.640J

物性

構造計算による物性

XLogP: 2.2
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 190

実験および物理化学的性質

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

物理化学的性質

沸点: 198 °C · 198 °C
比重(密度): 0.879 at · 0.879 at 20℃
蒸気圧: 3.8 Pa · 3.8Pa at 25℃
屈折率: 1.46 · 1.46
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
酸解離定数(Pka): 13.29 · 13.29±0.29(Predicted)
色: 無色透明
臭い (Odor): 100 %で。スイートムスク · 100.00%で。スイートムスクワックス状アンブレットドライウッディ
においのタイプ: ムスク
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: 2.61 at · 2.61 at 25℃ and pH7
EPAの化学物質情報: Dehydrolinalool (29171-20-8)

安全と法規制

GHS分類

GHS Classification · 6 件

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]

危険有害性情報

Regulatory Information · 3 件

Chemical: 6-Octen-1-yn-3-ol, 3,7-dimethyl-

Status: Active Update: 05-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12800

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 · 3 件

Skin Irrit. 2 (99.6%)

Flammable liquids - Category 4

Serious eye damage/eye irritation - Category 2A

安全データ

tsca: TSCA listed
毒性: 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_code: 2905299090
化審法: 一般化学物質

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

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

応用分野 · 3 件

用途香料中間体

説明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.

使用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.