Isocaproaldehyde (HCID 129)

名称と識別子

優先名称: Isocaproaldehyde
IUPAC: 4-methylpentanal
現地名: 4-メチルバレルアルデヒド
英語名: 4-methylvaleraldehyde
分子式: C6H12O
分子量: 100.16

名称と別名

4-methylpentanal4-Methylvaleraldehyde1119-16-0isocaproaldehydePentanal, 4-methyl-isohexanal4-Methyl valeraldehydeValeraldehyde, 4-methyl-T0AO9E93RHDTXSID8061509CHEBI:17998RefChem:791684

名称をさらに表示

4-メチルペンタナールイソカプロアルデヒド4-メチルバレルアルデヒド4-メチルペンタナール (UP TO 75% HYDRATED FORM)Hexanal Impurity 74-Methylvaleraldehyd4-methylpentylaldehydeFenbendazole Impurity 3

DTXCID6033245214-273-04-Methyl-1-pentanal4-Methylpentan-1-oneMFCD008715074-Methylpentanal (up to 75% hydrated form)EINECS 214-273-0BRN 0506059

データベース識別子

CAS: 1119-16-0
PubChem CID: 129
DTXSID: DTXSID8061509
ChEBI: CHEBI:17998
UNII: T0AO9E93RH
EC Number: 214-273-0
Nikkaji: J49.658H

物性

構造計算による物性

XLogP: 1.3
極性表面積: 17.1 Å²
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: 3
重原子数: 7
形式電荷: 0
複雑度: 48

実験および物理化学的性質

Physical DescriptionSolid

Kovats Retention Index · 2 件

714

1038；1039

物理化学的性質

融点: -72.5 °C · -72.5°C (estimate)
沸点: 128 · 128-135℃
比重(密度): 0.8079 · 0.8079 (estimate)
屈折率: 1.4076 · 1.4076 (estimate)
溶解性: Chloroform (Sparingly), Methanol (Slightly)
外見: Oil
色: Colourless
Henry's Law Constant: 3.8 · 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
LogP: 1.777 · 1.777 (est)
EPAの化学物質情報: 4 · Pentanal, 4-methyl- (1119-16-0)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

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

Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

法規制情報

Regulatory Information · 2 件

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

Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsMitochondria

Metabolite Pathways · 1 件

11-beta-hydroxylase deficiency (CYP11B1)；17-alpha-hydroxylase deficiency (CYP17)；21-hydroxylase deficiency (CYP21)；3-Beta-Hydroxysteroid Dehydrogenase Deficiency；Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency；Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency；Apparent mineralocorticoid excess syndrome；Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH；Corticosterone methyl oxidase I deficiency (CMO I)；Corticosterone methyl oxidase II deficiency - CMO II；Total 11 pathways, visit the HMDB page for details