2-メチルヘキサン酸
2-Methylhexanoic Acid
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基本情報
- CAS
104490-70-2- 標準SMILES
CCCCC(C)C(=O)O- InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N- 分子式
- C7H14O2
- 平均分子量
- 130.18 g/mol
- 単同位体質量
- 130.09937969
概要
2-methylhexanoic acid is a medium-chain fatty acid.
名称と識別子
- 優先名称
- 2-Methylhexanoic Acid
- IUPAC
- 2-methylhexanoic acid
- 現地名
- 2-メチルヘキサン酸
- 英語名
- 2-methylhexanoic acid
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
2-METHYLHEXANOIC ACID4536-23-62-Methylcaproic acidHexanoic acid, 2-methyl-2-Hexanecarboxylic acidalpha-Methylcaproic acid2-methyl-hexanoic acidFEMA No. 3191.alpha.-Methylcaproic acidDTXSID9044241EINECS 224-883-9LUK37N0QM8
名称をさらに表示
2-メチルヘキサン酸2-メチルカプロン酸2‐メチルヘキサン酸FEMA 3191sodium 2-methylhexanoateFEMA NUMBER 3191CARBOXYLIC ACID C72-Methylhexansαureα-Methylcaproicacid2-methyl-hexanoicacia-Methylcaproic acid
BRN 1721227DTXCID7024241CVKMFSAVYPAZTQ-UHFFFAOYSA-2-METHYLHEXANOIC ACID [FHFI]RefChem:476064224-883-9InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)2-Methylhexanoicacid
データベース識別子
- CAS
104490-70-2、4536-23-6- PubChem CID
- 20653
- DTXSID
DTXSID9044241- ChEMBL
CHEMBL1789229- ChEBI
CHEBI:138489- UNII
- LUK37N0QM8
- EC Number
- 224-883-9
- Nikkaji
- J108.732K
物性
構造計算による物性補完中
- XLogP
- 2.3
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 88.9
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.914-0.918 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether and water
(in ethanol)
Boiling Point105 °C (5 mm Hg)
Refractive Index1.419-1.422 (20 °C)
Physical Descriptioncolourless, oily liquid with a fruity odour
物理化学的性質
- 融点
- -55.77 °C · -55.77°C (estimate)
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
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.
Danger
H315 (91%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1924 reports by companies from 10 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: Hexanoic acid, 2-methyl-
2-Methylhexanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO8400600
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 34
- 化審法
- (2)-608
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- ストレージクラス
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHexanoic acid, 2-methyl-: ACTIVE
応用分野
用途有機合成原料。
説明2-methylhexanoic acid is a medium-chain fatty acid with an aliphatic tail that contains between 4 and 12 carbon atoms. It naturally occurs in Bothriochloa bladhii. 2-methylhexanoic acid has a unique profile with a great combination of cheese and fruit characteristics which work perfectly in either savory or sweet applications.
天然物の起源Reported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.
一般的な説明2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.
調製方法
製造方法By catalytic hydrogenation of hexadien-2-carboxylic acid.
上流・下流製品情報
上流原料
関連反応
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