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酢酸イソプロピル 分子構造
酢酸イソプロピル 分子構造

酢酸イソプロピル

IUPAC名称:propan-2-yl acetate
CAS登録番号: 108-21-4
分子量:102.13
1. 名前と識別子
1.1 商品名
酢酸イソプロピル
1.2 同義語

酢酸イソプロピルエステル, Isopropyl acetate

1.3 CAS登録番号
108-21-4
1.4 CID
7915
1.5 EINECS番号
203-561-1
1.6 分子式
CH3COOCH(CH3)2 (isomer)
1.7 Inchi
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
1.8 InchiKey
JMMWKPVZQRWMSS-UHFFFAOYSA-N
1.9 標準的な SMILES
CC(C)OC(=O)C
1.10 異性体 SMILES
CC(C)OC(=O)C
2. 性質
2.1 密度
0.872
2.2 融点
-73.4℃
2.3 沸騰点
-100.1° F (NTP, 1992)
2.4 屈折率
1.377
2.5 よび点
36° F (NTP, 1992)
2.6 PSA
26.30000
2.7 logP
0.95790
2.8 可溶性
1 M HCl: soluble50mg/mL, clear to slightly hazy, colorless
3. セキュリティと処理
3.1 ハザードシンボル
F; Xi
3.2 リスクコード
R11;R36/37/38
3.3 危険カテゴリ
3
3.4 危険性の説明
H225; H319; H336
3.5 WGKドイツ
1
3.6 RTECS
AI4930000
4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H319 Causes serious eye irritation

H336 May cause drowsiness or dizziness

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. 計算化学データ
  • 分子: 102.133g/mol
  • 分子式: C5H10O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.9
  • Exact Mass: 102.068079557
  • Monoisotopic Mass: 102.068079557
  • Complexity: 66.5
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 7
  • 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: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. 質問と答え
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11. 実際の製品情報