rac-(R*)-3,7-ジメチル-3-オクタノール

Tetrahydrolinalool

HCID 6548

基本情報

CAS: 57706-88-4
標準SMILES: CCC(C)(O)CCCC(C)C
InChIKey: DLHQZZUEERVIGQ-UHFFFAOYSA-N
分子式: C10H22O
平均分子量: 158.28 g/mol
単同位体質量: 158.16706532

概要

3,7-dimethyl-3-octanol is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a medium-chain fatty alcohol, a tertiary alcohol and an alkyl alcohol.

名称と識別子

優先名称: Tetrahydrolinalool
IUPAC: 3,7-dimethyloctan-3-ol
現地名: rac-(R*)-3,7-ジメチル-3-オクタノール
英語名: TETRAHYDROLINALOOL
分子式: C10H22O
分子量: 158.28

名称と別名

3,7-Dimethyloctan-3-olTETRAHYDROLINALOOL78-69-33,7-Dimethyl-3-octanol3-Octanol, 3,7-dimethyl-Linalool tetrahydride2,6-Dimethyl-6-octanolFEMA No. 3060DTXSID7029110UM4XS5M134NSC-128151DTXCID409110

名称をさらに表示

rac-(R*)-3,7-ジメチル-3-オクタノール3-OCTANOL, 3,7-DIMETHYLFEMA 3060TETRAHYDROLINALOOL(SG)

CHEBI:84242RefChem:188688201-133-9260-912-13,7-Dimethyloctanol-3TETRAHYDRO LINALOOL57706-88-4NSC 128151

データベース識別子

CAS: 57706-88-4、78-69-3
PubChem CID: 6548
DTXSID: DTXSID7029110
ChEMBL: CHEMBL3183871
ChEBI: CHEBI:84242
UNII: UM4XS5M134
EC Number: 201-133-9、260-912-1
Nikkaji: J354I

物性

構造計算による物性

XLogP: 3.3
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: 5
重原子数: 11
形式電荷: 0
複雑度: 99

実験および物理化学的性質

SolventsSolvents -> Alcohols (<C12)

FragrancesFragrance Ingredient (Tetrahydrolinalool) -> IFRA transparency List

LogP3.540

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.823-0.829

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 31.5 °C · 31.5°C
沸点: 71 · 71-73 °C6 mm Hg(lit.)
比重(密度): 0.826 g/mL · 0.826 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.434(lit.)
闪点: 169 °F · 169 °F

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 7.6% (139 of 1832) of reports.

Warning

H315 (92.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1832 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 4 件

Chemical: 3-Octanol, 3,7-dimethyl-

3-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Octanol, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: 3,7-dimethyloctan-3-ol (EC: 201-133-9)

3,7-Dimethyl-3-octanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

A moderate skin and eye irritant; Causes primary irritation in dermal lethal-dose studies of rabbits; Causes somnolence in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 3 件

Skin Irrit. 2 (92.4%)

Flammable liquids - Category 4

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk: 1
rtecs: RH0905000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Uses · 1 件

Used to make odor agents and in commercial/consumer polishes, sanitation products, soaps, and detergents; [EPA ChAMP: Hazard Characterization: Terpenoid Tertiary Acohols and Related Esters - 2010] Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA]

U.S. Production2023: 4,000,000 - <5,500,000 lb

Consumer UsesOther

Industry UsesFragrance

Household ProductsInformation on 177 consumer products that contain Tetrahydrolinalool in the following categories is provided:

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 57706-88-4
標準SMILES: CCC(C)(O)CCCC(C)C
InChIKey: DLHQZZUEERVIGQ-UHFFFAOYSA-N
分子式: C10H22O
平均分子量: 158.28 g/mol
単同位体質量: 158.16706532

概要

名称と識別子

優先名称: Tetrahydrolinalool
IUPAC: 3,7-dimethyloctan-3-ol
現地名: rac-(R*)-3,7-ジメチル-3-オクタノール
英語名: TETRAHYDROLINALOOL
分子式: C10H22O
分子量: 158.28

名称と別名

3,7-Dimethyloctan-3-olTETRAHYDROLINALOOL78-69-33,7-Dimethyl-3-octanol3-Octanol, 3,7-dimethyl-Linalool tetrahydride2,6-Dimethyl-6-octanolFEMA No. 3060DTXSID7029110UM4XS5M134NSC-128151DTXCID409110

名称をさらに表示

rac-(R*)-3,7-ジメチル-3-オクタノール3-OCTANOL, 3,7-DIMETHYLFEMA 3060TETRAHYDROLINALOOL(SG)

CHEBI:84242RefChem:188688201-133-9260-912-13,7-Dimethyloctanol-3TETRAHYDRO LINALOOL57706-88-4NSC 128151

データベース識別子

CAS: 57706-88-4、78-69-3
PubChem CID: 6548
DTXSID: DTXSID7029110
ChEMBL: CHEMBL3183871
ChEBI: CHEBI:84242
UNII: UM4XS5M134
EC Number: 201-133-9、260-912-1
Nikkaji: J354I

物性

構造計算による物性

XLogP: 3.3
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: 5
重原子数: 11
形式電荷: 0
複雑度: 99

実験および物理化学的性質

SolventsSolvents -> Alcohols (<C12)

FragrancesFragrance Ingredient (Tetrahydrolinalool) -> IFRA transparency List

LogP3.540

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.823-0.829

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 31.5 °C · 31.5°C
沸点: 71 · 71-73 °C6 mm Hg(lit.)
比重(密度): 0.826 g/mL · 0.826 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.434(lit.)
闪点: 169 °F · 169 °F

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 7.6% (139 of 1832) of reports.

Warning

H315 (92.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1832 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 4 件

Chemical: 3-Octanol, 3,7-dimethyl-

REACH registered substance: 3,7-dimethyloctan-3-ol (EC: 201-133-9)

3,7-Dimethyl-3-octanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Hazard Classes and Categories · 3 件

Skin Irrit. 2 (92.4%)

Flammable liquids - Category 4

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk: 1
rtecs: RH0905000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Uses · 1 件

U.S. Production2023: 4,000,000 - <5,500,000 lb

Consumer UsesOther

Industry UsesFragrance

Household ProductsInformation on 177 consumer products that contain Tetrahydrolinalool in the following categories is provided:

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

化合物ノート

読み込み中…

基本情報

概要

名称と識別子

名称と別名

データベース識別子

物性

構造計算による物性

実験および物理化学的性質

物理化学的性質

安全と法規制

GHS分類

危険有害性情報

毒性情報

安全データ

化学と産業

薬理情報

用途と製造

サプライヤー100 社

関連反応

化合物ノート

基本情報

概要

名称と識別子

名称と別名

データベース識別子

物性

構造計算による物性

実験および物理化学的性質

物理化学的性質

安全と法規制

GHS分類

危険有害性情報

毒性情報

安全データ

化学と産業

薬理情報

用途と製造

サプライヤー100 社

関連反応

化合物ノート