2,3-Dimethylsuccinic acid

HCID 11848CAS 13545-04-5

기본 정보

표준 SMILES: CC(C(=O)O)C(C)C(=O)O
InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
분자식: C6H10O4
평균 분자량: 146.14 g/mol
단동위원소 질량: 146.0579088

이름 및 식별자

우선 이름: 2,3-Dimethylsuccinic acid
IUPAC: 2,3-dimethylbutanedioic acid
영어명: 2,3-Dimethylsuccinic acid
분자식: C6H10O4
분자량: 146.14

이름 및 동의어

2,3-Dimethylsuccinic acid13545-04-5CHEBI:167506RefChem:908663236-915-92,3-dimethylbutanedioic acid2,3-Butanedicarboxylic acidSuccinic acid, 2,3-dimethyl-Butanedioic acid, 2,3-dimethyl-MFCD00002657608-39-9(-)-2,3-Dimethylbutanedioic acid

이름 더 보기

2,3-Dimethylsuccinic acid >=99%alpha,beta-Dimethylsuccinic acidALPHA,ALPHA'-DIMETHYLSUCCINIC ACID2,3-Dimethylsuccinic acid, mixture of DL and meso2,3-Dimethylsuccinic acid,99%,mixture of DL and meso

EINECS 236-915-9.alpha.,.beta.-Dimethylsuccinic acidSuccinic acid,3-dimethyl-, meso-meso-2,3-Dimethyl-butanedioic acidNSC 400523trans-2,3-Dimethylsuccinic acid(2r,3r)-2,3-dimethylsuccinic acid57694-62-9

데이터베이스 식별자

CAS: 13545-04-5、57694-62-9、608-39-9、608-40-2
PubChem CID: 11848
DTXSID: DTXSID40871958
ChEBI: CHEBI:167506
EC Number: 236-915-9
Nikkaji: J8.124H

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 134

물리화학적 성질

녹는점: 118 · 118-122 °C
끓는 점: 311.39 °C · 311.39°C (rough estimate)
밀도: 1.4528 · 1.4528 (rough estimate)
굴절률: 1.4328 · 1.4328 (estimate)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 3.94 · 3.94±0.10(Predicted)
물리적 상태: powder
수용성: 30 g/L · 30g/L(14&C)
BRN: 1723932 · 1723932
InChI: 1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
SMILES: CC(C(C)C(O)=O)C(O)=O

화학적 성질

white to almost white crystalline powder

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 (100%): 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 40 reports by companies from 3 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.