基本情報
- CAS
110-41-8- 標準SMILES
CCCCCCCCCC(C)C=O- InChIKey
NFAVNWJJYQAGNB-UHFFFAOYSA-N- 分子式
- C12H24O
- 平均分子量
- 184.32 g/mol
- 単同位体質量
- 184.18271539
概要
2-methyl-Undecanal is a saturated fatty aldehyde and a 2-methyl-branched fatty aldehyde.
名称と識別子
- 優先名称
- 2-Methylundecanal
- IUPAC
- 2-methylundecanal
- 現地名
- 2-メチルウンデカナール
- 英語名
- 2-METHYLUNDECANAL
- 分子式
- C12H24O
- 分子量
- 184.32
名称と別名
2-Methylundecanal110-41-8UNDECANAL, 2-METHYL-Aldehyde M.N.A.MethylnonylacetaldehydeAldehyde C-12Methyl-n-nonylacetaldehyde2-MethylhendecanalMethylnonylacetic aldehydeAldehyde C-12 mna2-methyl UndecanalMethyl n-nonyl acetaldehyde
名称をさらに表示
2-メチルウンデカナールアルデヒドM.N.A.MNAFEMA 2749FEMA 2794methyln-nonylaceticaldehydeAldehydeMNAaldehydem.n.a.
Methyl nonyl acetic aldehyde2-Methyl-1-undecanalFEMA No. 2749Methyl nonyl acetaldehydeMethyl n-nonyl acetic aldehydeDTXSID9047629UNII-S94QNS2VY5EINECS 203-765-0
データベース識別子
- CAS
110-41-8- PubChem CID
- 61031
- DTXSID
DTXSID9047629- ChEMBL
CHEMBL3182849- ChEBI
CHEBI:229419- UNII
- S94QNS2VY5
- EC Number
- 203-765-0
- Nikkaji
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 9
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 110
実験および物理化学的性質
Chemical ClassesOther Classes -> Aldehydes
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (2-Methylundecanal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.822-0.830
Flavoring AgentsEU Flavoring substances
Solubility
soluble in fixed oils, alcohol, and propylene glycol (solution may be turbid); insoluble in glycerol
(in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point171 °C
Refractive Index1.431-1.436
Physical Description
Dry Powder; Liquid; Liquid; CBI
Slightly yellow liquid with a fatty odor; [Acros Organics MSDS]
安全と法規制
GHS分類
GHS Classification
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1925 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Undecanal, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
Undecanal, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanal, 2-methyl- 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: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13317
Undecanal, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Acros Organics MSDS] See Undecanal.
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YQ1509000
- 毒性
- The acute oral LD50 value was reported as > 5 g/kg in the rat . The acute dermal LD50 for sample no. 71-16 was reported to be > 10 g/kg in the rabbit
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 98 consumer products that contain Methylundecanal in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Undecanal, 2-methyl-: ACTIVE
応用分野
説明2-Methylundecanal has a characteristic fatty odor assuming a floral note on dilution. It has an acrid, fatty unpleasant flavor at high levels. At low levels, the flavor is honey- and nut-like. It may be prepared by cracking the corresponding glycidic acid; from α-nonyl acrolein; from methyl nonyl ketone and ethyl monochloroacetate in the presence of sodium ethylate.
天然物の起源Reported found in kumquat peel oil.
関連反応
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化合物ノート
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