(+)-ネオメントール

(+)-Neomenthol

HCID 439263CAS 2216-52-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
InChIKey: NOOLISFMXDJSKH-UTLUCORTSA-N
分子式: C10H20O
平均分子量: 156.26 g/mol

概要

D,l-menthol is a white crystalline solid with a peppermint odor and taste. (NTP, 1992)

名称と識別子

優先名称: (+)-Neomenthol
IUPAC: (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
現地名: (+)-ネオメントール
英語名: (+)-NEOMENTHOL
分子式: C10H20O
分子量: 156.27

名称と別名

(+)-Neomenthol2216-52-6d-NeomentholNeomenthol, (+)-(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol42RE7MA7PAMenthol, (1R,3S,4S)-(+)-FEMA No. 2666DTXSID9044326CHEBI:15402(+) Neomenthol

名称をさらに表示

(+)-ネオメントール5β-メチル-2α-(1-メチルエチル)シクロヘキサン-1α-オール2α-イソプロピル-5β-メチルシクロヘキサン-1α-オール(1S,2S,5R)-2-イソプロピル-5-メチルシクロヘキサノール(1R)-5α-メチル-2β-(1-メチルエチル)シクロヘキサン-1β-オール(1R)-2β-イソプロピル-5α-メチルシクロヘキサン-1β-オール(1R)-2β-イソプロピル-5α-メチル-1β-シクロヘキサノール(+)-neo-メントール(1R,3S,4S)-p-メンタン-3-オール(1S)-5β-メチル-2α-(1-メチルエチル)シクロヘキサン-1α-オール(1R,3S,4S)-p-メンタン-3α-オール(1S,2S,5R)-2-イソプロピル-5-メチル-1-シクロヘキサノール(1R,2R,5S)-2-イソプロピル-5-メチル-1-シクロヘキサノール(1R,2R,5S)-2-イソプロピル-5-メチルシクロヘキサノール5α-メチル-2β-(1-メチルエチル)シクロヘキサン-1β-オール(1S)-2α-イソプロピル-5β-メチルシクロヘキサン-1α-オール5β-メチル-2α-イソプロピルシクロヘキサン-1α-オール(-)-ネオメントールネオメントール, (+)-(1S,2S,5R)-(+)-ネオメントールFEMA 2666Einecs 218-691-4(+)-Neomenthol>dextro-neomentholD-NEOMENTHOL 99+%

RefChem:1048979DTXCID7024326218-691-4(1S,2S,5R)-2-Isopropyl-5-methylcyclohexanoldl-Neomenthol3623-51-6NeomentholNeomenthol, D-

データベース識別子

CAS: 2216-52-6、3623-51-6、491-01-0、89-78-1
PubChem CID: 439263
DTXSID: DTXSID20883998
ChEMBL: CHEMBL1907991
ChEBI: CHEBI:15402
UNII: 42RE7MA7PA、89S3KO7RR9
EC Number: 207-723-2、218-691-4、222-824-1
Nikkaji: J215.948A

物性

構造計算による物性

XLogP: 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: 1
重原子数: 11
形式電荷: 0
複雑度: 120

実験および物理化学的性質

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]

Fragrances · 2 件

Fragrance Ingredient ((+)-Neomenthol) -> IFRA transparency List

Fragrance Ingredient (dl-Neomenthol) -> IFRA transparency List

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

Density · 3 件

0.904 at 59 °F (NTP, 1992) - Less dense than water; will float

0.901 (20 °C); 0.891 (30 °C)

0.896-0.903 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 5 件

less than 1 mg/mL at 70 °F (NTP, 1992)

very soluble in alcohol and volatile oils; slightly soluble in water

(in ethanol)

insoluble in water; soluble in alcohol and acetone

(in ethanol)

物理化学的性質

融点: 22 °C · −22 °C(lit.)
沸点: 95 °C12 · 95 °C12 mm Hg(lit.)
比重(密度): 0.899 g/mL · 0.899 g/mL at 25 °C(lit.)
蒸気圧: 0.8 mm · 0.8 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.461
FEMA: 2666 · 2666 | (+)-NEOISOMENTHOL
闪点: 180 °F · 180 °F
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 15.3 · 15.30±0.60(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 10 %。メンソリックミントスウィート · ジプロピレングリコール中10.00%。メンソリックミントスウィート
においのタイプ: メンソリック
水溶解度: 434 mg/L · 434mg/L at 25℃
BRN: 2037488 · 2037488
InChI: 1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKey: NOOLISFMXDJSKH-UTLUCORTSA-N
SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
LogP: 3.4 at · 3.4 at 25℃
CAS データベース: 2216 · 2216-52-6(CAS DataBase Reference)
EPAの化学物質情報: 5 · Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)- (2216-52-6)

化学的性質

化学的特性d-Neomenthol has a menthol-like odor. It is used in mixtures of menthols as a substitute for l-menthol.

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 248 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information · 6 件

Chemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-

Chemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-

Chemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel- 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)

Status: Active Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22569

Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25394

Other Safety Information · 3 件

IMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-: Human health tier I assessment

IMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-: Human health tier I assessment

IMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-: Human health tier I assessment

Fire HazardsThis chemical is combustible. (NTP, 1992)

Health Hazards · 1 件

SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. Exposure may also cause hypersensitivity reactions including contact dermatitis, spasms of the glottis and collapse in young children, urticaria, flushing, headache, insomnia, unsteady gait, thick speech, tremor of the hands, mental confusion, depression, vomiting, cramp in the legs and bradycardia. Exposure to compounds of this class may cause painless blanching or erythema, possible corrosion, profuse sweating, intense thirst, nausea, diarrhea, cyanosis from methemoglobinemia, hyperactivity, stupor, blood pressure fall, hyperpnea, abdominal pain, hemolysis, convulsions, coma and pulmonary edema followed by pneumonia. If death from respiratory failure is not immediate, jaundice and oliguria or anuria may occur. These compounds occasionally cause skin sensitization.

Reactive GroupAlcohols and Polyols

Reactivity Profile · 1 件

D,L-MENTHOL is incompatible with butyl chloral hydrate, camphor, phenol, chloral hydrate, Exalgine, betanaphthol, resorcinol or thymol in triturations; potassium permanganate, chromium trioxide and pyrogallol. It is also incompatible with strong oxidizers. (NTP, 1992)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: OT0450000
hs_code: 2906190090
risk_code: 37/38-41
化審法: (3)-2333
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

U.S. Production2023: 1,000,000 - <8,500,000 lb

Consumer UsesFragrance

Industry UsesOdor agents

Household ProductsInformation on 35 consumer products that contain Menthol (Racementhol) in the following categories is provided:

Use Classification · 4 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 4 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-: ACTIVE

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)-: ACTIVE

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-: ACTIVE

応用分野 · 4 件

説明d-Neomenthol has a menthol-like odor. It is used in mixtures of menthols as a substitute for ι-menthol.

天然物の起源Reported found in corn mint oil (Mentha arvenis).

使用(+)-Neomenthol is a reagent used in the preparation of alkyl sulfonyl fluorides.

一般的な説明(1S,2S,5R)-(+)-Neomenthol is a monoterpenoid compound found in the peppermint herb, Mentha piperita L. This menthol isomer is generally used as an additive in oral hygiene products and as a flavoring agent in food and beverages.

上流・下流製品情報

下流製品

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