基本情報
- CAS
7786-29-0- 標準SMILES
CCCCCCC(C)C=O- InChIKey
ZKPFRIDJMMOODR-UHFFFAOYSA-N- 分子式
- C9H18O
- 平均分子量
- 142.24 g/mol
- 単同位体質量
- 142.13576519
概要
2-Methyloctanal is a saturated fatty aldehyde and a 2-methyl-branched fatty aldehyde.
名称と識別子
- 優先名称
- 2-Methyloctanal
- IUPAC
- 2-methyloctanal
- 現地名
- 2-メチルオクタナール
- 英語名
- 2-Methyl octanal
- 分子式
- C9H18O
- 分子量
- 142.24
名称と別名
2-Methyloctanal2-Methyloctanaldehydealpha-MethyloctanalMethyl hexyl acetaldehydeOCTANAL, 2-METHYL-MethylhexylacetaldehydeFEMA No. 2727EINECS 232-093-0UNII-L193398KLNL193398KLN.ALPHA.-METHYLOCTANAL2-METHYLOCTANAL [FHFI]
名称をさらに表示
2-メチルオクタナール2-methyl-octana2-Methyloctanal?NewMETHYLHEXYLACETALDEHYD
DTXSID2052528RefChem:88351(+-)-2-METHYLOCTANALDTXCID3031101232-093-07786-29-02-METHYL OCTANALFEMA 2727
データベース識別子
- CAS
7786-29-0- PubChem CID
- 24583
- DTXSID
DTXSID2052528- ChEBI
CHEBI:179603- UNII
- L193398KLN
- EC Number
- 232-093-0
- Nikkaji
- J65.643G
物性
構造計算による物性
- XLogP
- 3.3
- 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
- 6
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 78.8
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Methyloctanal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.841 (0 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol and most fixed oils; insoluble in water
(in ethanol)
Boiling Point
82.00 to 83.00 °C. @ 20.00 mm Hg
82-83 °C (20 mm Hg)
Refractive Index1.423 (14 °C)
Physical Descriptioncolourless, oily liquid with a rose, lily-like odour
物理化学的性質
- 融点
- -18 °C · -18°C (estimate)
- 沸点
- 189.85 °C · 189.85°C (estimate)
- 比重(密度)
- 0.841 · 0.8410
- 屈折率
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (11 of 1375) of reports.
Warning
H315 (99.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1375 reports by companies from 2 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: Octanal, 2-methyl-
Octanal, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanal, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (99.2%)
安全データ
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationOctanal, 2-methyl-: ACTIVE
応用分野
説明2-Methyloctanal has a delicate, floral odor (rose- or lily-like). Prepared by heating methoxymethyl hexyl carbinol with oxalic acid or with anhydrous formic acid; also from hexanal and propionic aldehyde, Darzen’s synthesis of reacting methyl hexyl ketone and ethyl chloroacetate with sodium ethylate; the resulting ester is then hydrolyzed to the acid and this heated under vacuum.
使用In effect more versatile than Methyl nonyl acetaldehyde, 2-methyloctanal creates floral-diffusive topnotes in a Lily or Muguet, freshness in Mimosa or Rose, gives clean and airy topnotes to Citrus fragrances, etc. It finds some use in flavor compositions, mainly in Citrus types where it may partly or wholly substitute the conventional Nonanal. Concentration used is about 1 to 2 ppm in the finished product.
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関連反応
2 件
化合物ノート
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