3,7-ジメチル-6-オクテン-1-イン-3-オール
Dehydrolinalool
基本情報
- CAS
29171-20-8- 標準SMILES
C#CC(C)(O)CCC=C(C)C- InChIKey
YWTIDNZYLFTNQQ-UHFFFAOYSA-N- 分子式
- C10H16O
- 平均分子量
- 152.23 g/mol
- 単同位体質量
- 152.12011513
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
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, (+/-)-
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 Ų
- 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
Vapor Pressure8.34 [mmHg]
Physical DescriptionColorless to light yellow liquid with a floral odor; [MSDSonline]
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）
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
危険有害性情報
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
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
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.
上流・下流製品情報
上流原料
関連反応
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