uspto-grants-2015_02 · 10.6084/m9.figshare.5104873.v1 · US08952169B2
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IDENTITY
结构与身份
- 标准SMILES
- COC(=O)C1CC=CCC1
- InChIKey
- IPUNVLFESXFVFH-UHFFFAOYSA-N
- 分子式
- C8H12O2
- 平均分子量
- 140.18 g/mol
- 单同位素质量
- 140.08372962
COMPUTED
结构计算性质
- XLogP
- 1.6
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 10
- 形式电荷
- 0
- 复杂度
- 149
PROPERTIES
实验与物化性质
Kovats Retention Index
1446.6
GHS
GHS分类
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 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.
HAZARDS
危害信息
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and Categories
Flam. Liq. 3 (100%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)
REGULATORY
法规信息
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
USES
用途与制造
General Manufacturing Information
3-Cyclohexene-1-carboxylic acid, methyl ester: INACTIVE
ALIASES
名称与别名
6493-77-2Methyl cyclohex-3-enecarboxylate3-Cyclohexene-1-carboxylic acid, methyl esterEINECS 229-376-6AI3-28337DTXSID30884315NSC 93912RefChem:500765DTXCID501023765229-376-6methyl cyclohex-3-ene-1-carboxylate3-Cyclohexene-1-carboxylic Acid Methyl EsterMethyl 3-cyclohexene-1-carboxylateMethyl 3-cyclohexenecarboxylate1-Carbomethoxy-3-cyclohexeneMFCD00053266Methyl 4-cyclohexenecarboxylateMethyl 1,2,3,6-tetrahydrobenzoate3-Cyclohexene-1-carboxylic acid, methyl ester, (1R)-3-Cyclohexene-1-carboxylic acid, methyl ester, (1S)-
REACTIONS
参与反应