3D Mol Similar

ブテン酸モノメチル

: IUPAC名称：(Z)-4-methoxy-4-oxobut-2-enoic acid; CAS登録番号: 3052-50-4; 分子：130.099

見積りを送ります

1. 名前と識別子

: 1.1 商品名; ブテン酸モノメチル; 1.2 シノニム; (2E)-4-Methoxy-4-oxo-2-butenoic acid (2E)-4-Methoxy-4-oxobut-2-enoic acid (2Z)-4-Methoxy-4-oxo-2-butenoic acid (2Z)-4-Methoxy-4-oxobut-2-enoic acid (z)-2-butenedioic acid monomethyl ester 2-Butenedioic acid, monomethyl ester 2-Butenedioic acid, monomethyl ester, (2E)- 2-Butenedioic acid, monomethyl ester, (2Z)- 2-Butenedioicacid(Z)-,monomethylester EINECS 221-271-3 Fumaric acid, monomethyl ester Maleic acid 1-hydrogen 4-methyl ester Maleic acid 1-methyl Maleic acid hydrogen 1-methyl ester MALEIC ACID MONOMETHYL ESTER Maleinsaeure-monomethylester Meleic acid monomethyl ester methyl hydrogen (2Z)-2-butendioate methyl hydrogen but-2-enedioate METHYL HYDROGEN MALEATE methyl maleate MFCD00045905 MMM Monomethylmaleinate; すべてを表示

1.3 CAS登録番号: 3052-50-4

1.4 CID: 5354456

1.5 EINECS番号: 221-271-3

1.6 分子式: C5H6O4 (isomer)

1.7 Inchi: InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-

1.8 InchiKey: NKHAVTQWNUWKEO-IHWYPQMZSA-N

1.9 標準的な SMILES: COC(=O)C=CC(=O)O

1.10 異性体 SMILES: COC(=O)/C=C\C(=O)O

2. 性質

2.1 密度: 1.265

2.2 融点: 93 °C (decomp)

2.3 沸騰点: 250 °C at 760 mmHg

2.4 屈折率: 1.468

2.5 よび点: 108.9 °C

2.6 PSA: 63.60000

2.7 logP: -0.19980

2.8 pKa: 2.62±0.25(Predicted)

3. セキュリティと処理

3.1 リスクコード: R36/37/38

3.2 危険性の説明: H315

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

すべてを表示

5. 合成路線

3052-50-4Total: 8 合成路線

624-48-6 119 しいれ業者

3052-50-4 20 しいれ業者

文献:
Niwayama, Satomi Journal of Organic Chemistry, 2000 , vol. 65, # 18 p. 5834 - 5836
産出: ~96%

108-31-6 101 しいれ業者

3052-50-4 20 しいれ業者

文献:
US3984431 A1, ;
産出: null

108-31-6 101 しいれ業者

5470-44-0

45669-18-9

85145-47-7

3052-50-4 20 しいれ業者

文献:
Semikolennykh, L. M.; Kutepova, N. E.; Petrova, E. I.; Snegotskaya, V. A. Pharmaceutical Chemistry Journal, 1983 , vol. 17, # 1 p. 75 - 78 Khimiko-Farmatsevticheskii Zhurnal, 1983 , vol. 17, # 1 p. 96 - 99
産出: ~%

すべてを表示

6. 前駆体と製品

上位製品:

624-48-6

110-16-7

7732-18-5

108-31-6

17081-97-9

67-56-1

下流製品 :

6270-74-2

624-48-6

29576-13-4

80167-50-6

33176-41-9

86396-51-2

65344-80-1

33176-43-1

4067-01-0

473-50-7

25800-55-9

5430-83-1

2756-87-8

98298-19-2

941-69-5

7556-63-0

17081-97-9

すべてを表示

7. 計算化学データ

分子: 130.099g/mol
分子式: C₅H₆O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 130.02660867
Monoisotopic Mass: 130.02660867
Complexity: 147
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 63.6
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAICCAAABgCIACDSCAAAAAAAAAAICAAAAEAABAAAIAAAEAAAAAAAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==