Isocaproaldehyde (HCID 129)

이름 및 식별자

우선 이름: Isocaproaldehyde
IUPAC: 4-methylpentanal
현지명: 4-메틸발레르알데히드
영어명: 4-methylvaleraldehyde
분자식: C6H12O
분자량: 100.16

이름 및 동의어

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

이름 더 보기

4-메틸발레르알데히드Hexanal 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 48

실험 및 물리화학적 성질

Physical DescriptionSolid

Kovats Retention Index · 2건

714

1038；1039

물리화학적 성질

녹는점: -72.5 °C · -72.5°C (estimate)
끓는 점: 128 · 128-135℃
밀도: 0.8079 · 0.8079 (estimate)
굴절률: 1.4076 · 1.4076 (estimate)
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색
Henry's Law Constant: 3.8 · 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
LogP: 1.777 · 1.777 (est)
EPA: 4 · Pentanal, 4-methyl- (1119-16-0)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

규제 정보

Regulatory Information · 2건

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

안전 데이터

tsca: TSCA listed

화학 및 산업

약리 정보

Cellular LocationsMitochondria

Metabolite Pathways · 1건

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