Alpha-Terpinene

HCID 7462

基本情報

CAS: 99-86-5
標準SMILES: CC1=CC=C(C(C)C)CC1
InChIKey: YHQGMYUVUMAZJR-UHFFFAOYSA-N
分子式: C10H16
平均分子量: 136.23 g/mol
単同位体質量: 136.12520051

概要

Alpha-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.

名称と識別子

優先名称: Alpha-Terpinene
IUPAC: 1-methyl-4-propan-2-ylcyclohexa-1,3-diene
英語名: alpha-Terpinene
分子式: C10H16
分子量: 0

名称と別名

ALPHA-TERPINENE99-86-5p-Mentha-1,3-dieneTerpilene1-Isopropyl-4-methyl-1,3-cyclohexadiene1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-alpha-Terpinen1-methyl-4-propan-2-ylcyclohexa-1,3-dieneFEMA No. 3558alphaTerpineneDTXSID9041237CHEBI:10334

名称をさらに表示

I24X278AP1DTXCID7021237RefChem:5530202-795-11-isopropyl-4-methylcyclohexa-1,3-diene1-Methyl-4-(1-methylethyl)-1,3-cyclohexadienea-terpinene1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene

データベース識別子

CAS: 99-86-5
PubChem CID: 7462
DTXSID: DTXSID9041237
ChEMBL: CHEMBL2251642
ChEBI: CHEBI:10334
UNII: I24X278AP1
EC Number: 202-795-1
Nikkaji: J4.975A

物性

構造計算による物性

XLogP: 2.8
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 170

実験および物理化学的性質

Chemical ClassesBiological Agents -> Terpenes

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

CosmeticsCosmetics ingredient -> Conditioning/Emollient; Flavor; Fragrance; Other (Specify); Solvent

SpringerMaterials PropertiesDensity

FragrancesFragrance Ingredient (p-Mentha-1,3-diene) -> IFRA transparency List

LogP · 2 件

4.25

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 · 6 件

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P321, P330, P331, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P331, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 6 件

Chemical: 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-

Hazard Traits - Fragrance Allergen

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)- 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: p-mentha-1,3-diene (EC: 202-795-1)

alpha-Terpinene: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Higher exposure may cause unconsciousness; Harmful by ingestion, inhalation, and skin absorption; [MP Biomedicals MSDS] See gamma-Terpinene.

Hazard Classes and Categories

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Uses · 2 件

Component of terpenoid blend used as a foliar insecticide for field crops; [ExPub: EFSA: DAR - Vol. 1] Used as a flavoring agent; [FDA] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]

Farming (Pesticides) [Category: Industry]

U.S. Production2023: 100,000 - <250,000 lb

Consumer UsesSemiconductor and photovoltaic agent

Industry UsesFragrance

Household Products · 2 件

Cosmetics product ingredient: p-Mentha-1,3-diene (Alpha-Terpinene)

Information on 4 consumer products that contain Alpha-Terpinene in the following categories is provided:

Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

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基本情報

CAS: 99-86-5
標準SMILES: CC1=CC=C(C(C)C)CC1
InChIKey: YHQGMYUVUMAZJR-UHFFFAOYSA-N
分子式: C10H16
平均分子量: 136.23 g/mol
単同位体質量: 136.12520051

概要