CAS 20605-01-0 Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester (HCID 311844)

이름 및 식별자

우선 이름: Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester
IUPAC: diethyl 2,2-bis(hydroxymethyl)propanedioate
영어명: Diethyl bis(hydroxymethyl)malonate
분자식: C9H16O6
분자량: 220.22

이름 및 동의어

Diethyl bis(hydroxymethyl)malonate20605-01-0Propanedioic acid, bis(hydroxymethyl)-, diethyl esterPropanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl esterEINECS 243-916-8DTXSID10885143RefChem:868937DTXCID601024542243-916-8NSC 218327Diethyl 2,2-bis(hydroxymethyl)malonatediethyl 2,2-bis(hydroxymethyl)propanedioate

이름 더 보기

TIMTEC-BB SBB007847Ethyl Dimethylol Malonatebis(hydroxyMethyl)MalonateDiethyl bis(hydroxyMethyl)Malonbis-(Hydroxymethyl)diethylesterDiethyl bis(hydroxymethyl)malotediethyl bis（hydroxymethyl）malonatDiethylebis(hydroxymethyl)malonate

1,3-diethyl 2,2-bis(hydroxymethyl)propanedioateMFCD00009130Diethyl bis(hydroxymethyl)malonate, 97%SCHEMBL371475diethyl 2,2-bis(hydroxymethyl)propane-1,3-dioatePropanedioic acid,NSC218327Diethyl2,2-bis(hydroxymethyl)malonate

데이터베이스 식별자

CAS: 20605-01-0
PubChem CID: 311844
DTXSID: DTXSID10885143
EC Number: 243-916-8
Nikkaji: J149.877K

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 93.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 8
무거운 원자 수: 15
형식 전하: 0
복잡도: 201

물리화학적 성질

녹는점: 49 · 49-51 °C (lit.)
끓는 점: 281.15 °C · 281.15°C (rough estimate)
밀도: 1.2286 · 1.2286 (rough estimate)
굴절률: 1.439 · 1.4390 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 12.59 · 12.59±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 흰색에서 거의 흰색
수용성: 물에 약간 용해됩니다.
BRN: 1788515 · 1788515
InChI: InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3
InChIKey: WIOHBOKEUIHYIC-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(CO)(CO)C(OCC)=O
NIST: Diethyl bis(hydroxymethyl)malonate(20605-01-0)
EPA: Propanedioic acid, bis(hydroxymethyl)-, diethyl ester (20605-01-0)

화학적 성질

white to almost white crystalline solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29181998
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester: ACTIVE

응용 분야 · 1건

용도Diethyl bis(hydroxymethyl)malonate is used as a reagent for preparing 1,3-dioxanes from acetals, aldehydes and ketones. It is also used as an intermediate for the preparation of substituted malonic, acrylic and isobutyric esters, for conversion to the useful dienophiles, -bromomethylacrylic acid and its ethyl ester and to bis(bromomethyl)acetic acid and its methyl ester.