蒎酮酸

蒎酮酸 基本信息
CAS号 473-72-3 分子式 C10H16O3
分子量 184.23200 精确质量 　184.11000
PSA 　54.37000 LogP 　1.71240
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等价的CAS号：

473-72-3,17879-35-5,61376-92-9,61826-55-9,64396-97-0,127062-09-3,52305-34-7
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目录
基本信息 物化性质 安全信息 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
473-72-3
3D弹球模型：
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分子式：
C10H16O3
分子量：
184.23200
中文名称：
蒎酮酸
英文名称：
Pinonic acid
中文别名：
蒎酮酸;
Pinaneendoexo;
Dihydropinene;
(1S,5S)-2,6,6-trimethylnorpinane;
Pinane;
Phenol, p-(2,2,4-trimethyl-4-chromanyl)-;
p-(2,2,4-Trimethyl-4-chromanyl)phenol;
p-(3,4-Dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)phenol;
4-(2,2,4-trimethyl-3,4-dihydro-2H-chromen-3-yl)phenol;
4-(3,4-DIHYDRO-2,2,4-TRIMETHYL-2H-1-BENZOPYRAN-4-YL)PHENOL;
4-(2,2,4-trimethyl-3,4-dihydro-2H-chromen-4-yl)phenol;
Steviol;
alpha-glycyrrhetinicacid;
Glycyrrhetinic acid;
(3beta,5xi,9xi)-3-hydroxy-11-oxoolean-12-en-30-oic acid;
18-β-glycyrrhetinic acid;
18-Beta-Glycyrrhetinic acid;
UNII-N20HL7Q941;
d-2-Bornanone;
d-2-Camphanone;
D-Camphor;
(+)-Bornan-2-one;
Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1R,4R)-;
Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1theta)-;
(+)-Camphor;
Camphor, D-;
(1R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;
novosed;
psichial;
psicosan;
psicoterina;
reliberan;
ro 5-0690;
seren vita;
sophiamin;
tensinyl;
timosin;
trakipeal;
viansin;
viopsicol;
(2Z)-7-chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol hydrochloride (1:1);
7-chloro-N
英文别名：
Pinonic acid;
CIS-PINONIC ACID;
(+/-)-cis-3-acetyl-2,2-dimethylcyclobutaneacetic acid;
3-acetyl-2,2-dimethyl-cyclobutaneaceticaci;
3-acetyl-2,2-dimethylcyclobutaneaceticacid;
Cyclobutaneacetic acid,3-acetyl-2,2-dimethyl;
cis-3-acetyl-2,2-dimethylcyclobutylacetic acid;
PINONIC ACID(P);
(3-Acetyl-2,2-dimethylcyclobutyl)acetic acid;
cis-(2,2-dimethyl-3-acetylcyclobutyl)acetic acid
精确分子量/精确质量：
184.11000
极性分子表面积/PSA：
54.37000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
207-471-3
InChI：
InChI=1/C10H16O4/c1-6(11)14-8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)

物化性质展开↓

密度：
1.065g/cm3
熔点：
104-107ºC
沸点：
305.2ºC at 760mmHg
闪点：
152.6ºC
折射率：
1.48

安全信息展开↓

危险类别码：
R36/37/38
安全说明：
S26-S37/39
危险标志：
Xi:Irritant;

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GU0200000
CHEMICAL NAME :
Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-
CAS REGISTRY NUMBER :
473-72-3
LAST UPDATED :
199603
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H16-O3
MOLECULAR WEIGHT :
184.26

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 6,227,1954

MSDS 展开↓

Name: cis-Pinonic acid 98% Material Safety Data Sheet
Synonym: cis-3-Acetyl-2,2-dimethylcyclobutaneacetic aci
CAS: 473-72-3
Section 1 - Chemical Product   MSDS Name:cis-Pinonic acid 98% Material Safety Data Sheet
Synonym:cis-3-Acetyl-2,2-dimethylcyclobutaneacetic aci
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
473-72-3 cis-Pinonic acid, 98% 98% 207-471-3
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 473-72-3: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
Respirators:
A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white to pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 104 - 107 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H16O3
Molecular Weight: 184.23
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 473-72-3: GU0200000 LD50/LC50:
Not available.
Carcinogenicity:
cis-Pinonic acid, 98% - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 473-72-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 473-72-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 473-72-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:1

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:3

6.拓扑分子极性表面积:54.4

7.重原子数量:13

8.表面电荷:0

9.复杂度:243

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:2

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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