Dehydrolinalool (HCID 62842)

Überblick

Dehydrolinalool is a ynone.

Namen und Bezeichner

Bevorzugter Name: Dehydrolinalool
IUPAC: 3,7-dimethyloct-6-en-1-yn-3-ol
Lokaler Name: 3,7-Dimethyloct-6-en-1-in-3-ol
Englischer Name: 3,7-dimethyloct-6-en-1-yn-3-ol
Summenformel: C10H16O
Molmasse: 152.23

Namen und Synonyme

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-

Weitere Namen anzeigen

(±)-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, (+/-)-

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 190

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Siedepunkt: 198 °C · 198 °C
Dichte: 0.879 at · 0.879 at 20℃
Dampfdruck: 3.8 Pa · 3.8Pa at 25℃
Brechungsindex: 1.46 · 1.46
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 13.29 · 13.29±0.29(Predicted)
Farbe: Clear Colourless
Geruch (Odor): 100 % · at 100.00 %. sweet musk waxy ambrette dry woody
Geruchsart: musk
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 chemische Informationen: Dehydrolinalool (29171-20-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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]

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 Einträge

Skin Irrit. 2 (99.6%)

Flammable liquids - Category 4

Serious eye damage/eye irritation - Category 2A

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2905299090
Toxizität: mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)LUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0543729,

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

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

Anwendungen · 2 Einträge

Beschreibung3,7-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.

Verwenden3,7-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.