D-알파-히드록시이소발레르산

(-)-2-Hydroxy-3-methylbutyric acid

HCID 5289545

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 17407-56-6
표준 SMILES: CC(C)[C@@H](O)C(=O)O
InChIKey: NGEWQZIDQIYUNV-SCSAIBSYSA-N
분자식: C5H10O3
평균 분자량: 118.13 g/mol
단동위원소 질량: 118.06299418

이름 및 식별자

우선 이름: (-)-2-Hydroxy-3-methylbutyric acid
IUPAC: (2R)-2-hydroxy-3-methylbutanoic acid
현지명: D-알파-히드록시이소발레르산
영어명: (2R)-2-Hydroxy-3-methylbutyric acid
분자식: C5H10O3
분자량: 118.13

이름 및 동의어

17407-56-6(R)-2-hydroxy-3-methylbutanoic acidD-alpha-Hydroxyisovaleric acidButanoic acid, 2-hydroxy-3-methyl-, (2R)-(R)-2-hydroxyisovaleric acidd-2-hydroxyisovaleric acid2-Hydroxyisovaleric acid, (R)-(R)-(-)-2-Hydroxyisovaleric acid(-)-2-Hydroxy-3-methylbutyric acid(-)-2-Hydroxyisovaleric acid(-)-alpha-Hydroxyisovaleric acidIDC1ORH8V7

이름 더 보기

D-알파-히드록시이소발레르산EOS-60974D-Valic acid2-hydroxy-3-Methyl-d-α-hydroxyisovaleric acidD-a-Hydroxyisovaleric acidD-α-HYDROXYISOVALERIC ACID(2R)-2-Hydroxyisovaleric acidD-ALPHA-HYDROXYSOVALERIC ACID)

(2R)-3-Methyl-2-hydroxybutanoic acidButyric acid, 2-hydroxy-3-methyl-, D-Butanoic acid, 2-hydroxy-3-methyl-, (R)-RefChem:473464(2R)-2-hydroxy-3-methylbutanoic acid(R)-2-Hydroxy-3-methylbutyric acidDEAMINOHYDROXYVALINEMFCD00066442

데이터베이스 식별자

CAS: 17407-56-6
PubChem CID: 5289545
DTXSID: DTXSID001360093
ChEMBL: CHEMBL1162481
ChEBI: CHEBI:46415
UNII: IDC1ORH8V7
EC Number: 605-705-2
Nikkaji: J57.263B

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 87

물리화학적 성질

녹는점: 64 · 64-67 °C
끓는 점: 237.6 · 237.6±13.0 °C(Predicted)
밀도: 1.136 · 1.136±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 3.87 · 3.87±0.16(Predicted)
물리적 상태: solid
BRN: 1721139 · 1721139
InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1
InChIKey: NGEWQZIDQIYUNV-SCSAIBSYSA-N
SMILES: C(O)(=O)[C@H](O)C(C)C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 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.