3,4-디이소발레릴아드레날린

3,4-디이소발레릴아드레날린 · 3,4-diisovaleryl adrenaline · Butanoic acid, 3-methyl-, 4-[1-hydroxy-2-(methylamino)ethyl]-1,2-phenylene ester, (R)- (9CI)

https://huagongshe.com/ko/chemical/10430

식별자 및 물리적 특성

CAS No.	35915-22-1
분자식	C5H10O2
평균 분자량	102.13 g/mol
단동위원소 질량	102.06807956 g/mol
SMILES	CC(C)CC(=O)O
InChIKey	GWYFCOCPABKNJV-UHFFFAOYSA-N
PubChem CID	10430
ChEMBL	CHEMBL568737
ChEBI	CHEBI:28484
EC No.	207-975-3
DTXSID	DTXSID5029182
현지명	3,4-디이소발레릴아드레날린

화학 및 물리적 성질

XLogP	1.2
극성 표면적	37.3
수소 결합 공여자 수	1
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	7
형식 전하	0
복잡도	66.5
물질 분류	Other Classes -> Organic AcidsCorrosives
의약품	Pharmaceuticals -> Listed in ZINC15
지질	Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials Properties	Boiling point
향료	Fragrance Ingredient (Isovaleric acid) -> IFRA transparency List
LogP(분배 계수)	Log Kow = 1.16
냄새	DISAGREEABLE, RANCID-CHEESE ODOR
맛	ACID TASTE
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
밀도	0.931 @ 20 °C/4 °C0.923-0.9281.095±0.06 g/cm3(Predicted)
향미제	EU Flavoring substances
Color/Form	Colorless liquid
끓는 점	483.3±45.0 °C(Predicted)
pKa(산도 계수)	13.67±0.20(Predicted)

안전 및 규제

GHS 분류	DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1809 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: Butanoic acid, 3-methyl-Regulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-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: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5729Isopentanoic acid: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
운송 라벨(DOT)	Poison
화재 위험	Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
건강 유해성	Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
유해성 요약	Safe when used as a flavoring agent in food[JECFA] Mild irritant when administered to eye of rabbitCorrosive to skin of miceCaused somnolence and ataxia in lethal-dose feeding studies of rats[RTECS] Corrosive to tissue[CAMEO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract[CHEMINFO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis and pulmonary edema[MSDSonline]
FDA 요건	Isovaleric acid is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.