3D Mol Similar

mono-tert-Butyl malonate

: IUPAC이름：3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid; CAS 레지스트리 번호: 40052-13-9; 분자 무게：160.17

견적을 보내다

1. 이름 및 식별자

: 1.1 제품명; mono-tert-Butyl malonate; 1.2 동의어

1.3 CAS 레지스트리 번호: 40052-13-9

1.4 CID: 545853

1.5 EINECS 번호: 221-943-6

1.6 분자식: C7H12O4 (isomer)

1.7 Inchi: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)

1.8 InchiKey: NGGGZUAEOKRHMA-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CC(C)(C)OC(=O)CC(=O)O

1.10 이성질체 SMILES: CC(C)(C)OC(=O)CC(=O)O

2. 속성

2.1 밀도: 1.126

2.2 융해점: 19-20℃

2.3 비등점: 90℃(2 torr)

2.4 굴절 인덱스: n20/D 1.426(lit.)

2.5 번쩍이는 점: 97.7 °C

2.6 PSA: 63.60000

2.7 logP: 0.80280

2.8 가용성: Soluble in ethanol.

2.9 pKa: 2.92±0.32(Predicted)

3. 보안 및 처리

3.1 위험 기호: T

3.2 위험 코드: R26

3.3 위험성 설명: H314-H330

3.4 WGK 독일: 3

4. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage H330 Fatal if inhaled
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P271 Use only outdoors or in a well-ventilated area. P284 [In case of inadequate ventilation] wear respiratory protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P320 Specific treatment is urgent (see ... on this label).
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

모두 보기

5. 합성 선형

40052-13-9Total: 2 합성 선형

141-82-2 189 공급자

75-65-0 136 공급자

40052-13-9 96 공급자

541-16-2 83 공급자

문헌:
Journal of Organic Chemistry, , vol. 67, # 25 p. 8975 - 8982
공장: ~9%

2033-24-1 401 공급자

75-65-0 136 공급자

2231-66-5 35 공급자

40052-13-9 96 공급자

문헌:
Ratiopharm GmbH Patent: EP1834944 A1, 2007 ; Location in patent: Page/Page column 5 ;
공장: null

6. 화학 데이터 계산

분자량: 160.17g/mol
분자식: C₇H₁₂O₄
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 160.07355886
Monoisotopic Mass: 160.07355886
Complexity: 166
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 63.6
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAAAQIAAACQAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. 질문 및 답변

How to Prepare 3-tert-Butoxy-3-oxopropanoic acid? Oct 10 2024
Background Technology 3-tert-Butoxy-3-oxopropanoic acid is an important fine chemical raw material and pharmaceutical intermediate, widely used in pharmaceuticals, flavors, polyesters, and other indus..
What are the applications of 3-tert-Butoxy-3-oxopropanoic acid? Oct 20 2020
[Background and Overview][1][2] 3-tert-Butoxy-3-oxopropanoic acid is also known as tert-butyl malonate, CAS number: tert-butyl malonate 1, chemical formula C7H12O4, molecular weight 160.16800, density..

8. 권장 공급업체

Global92공급자모두 보기 >>

Shandong Huashi Import & Export Co., Ltd. Diamond member

1YR

Products:Chemical raw materials, Plastic raw materials, Pharmaceutical Intermediate, Metal Products, etc
Tel:+86-190-31118161
Email:maisey@hsplasticraw.cn

3-tert-Butoxy-3-oxopropanoic acid

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2026/09/22

Inquire

Baoji Guokang Healthchem Co.,Ltd. Diamond member

3YRS

Products:API',s intermediates,fine chemicals and plant extracts.
Tel:86-917-3909592
Email:gksales1@gk-bio.com

3-tert-Butoxy-3-oxopropanoic acid

Purity:99%Packing: 200kg/bag FOB
Price: 0 USD/kg
Time: 2026/02/11

Inquire

Amitychem Co. rporation Diamond member

6YRS

Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
Tel:86-592-8883942
Email:sale@amitychem.com

Factory Supply 3-(tert-butoxy)-3-oxopropanoic acid

Purity:99%Packing: 200kg/bag FOB
Price: 0.1 USD/kilogram
Time: 2026/03/09

Inquire

Henan Tianfu Chemical Co.,Ltd. Diamond member

4YRS

Products:Medical Intermediate,Lithium Battery Additive,Organicetc Chemical, Organic Chemical, Paint Chemical and Detergent Chemical etc..
Tel:0086-0371-55170693
Email:info@tianfuchem.com

3-tert-Butoxy-3-oxopropanoic acid

Purity:99%Packing: 200kg/bag FOB
Price: 100 USD/kilogram
Time: 2026/09/21

Inquire

CANGZHOU ENKE PHARMA-TECH Co.,Ltd. Diamond member

4YRS

Products:Cangzhou Enke Pharma-tech Co.,Ltd (China) is a leading manufacturer of innovative chemistry products and services throughout the pharmaceutical R&D process and commercial production.
Tel:0086-317-5296180
Email:sale@enkepharma.com

3-tert-Butoxy-3-oxopropanoic acid