piperonal

物化性质

外观与性状：

白色或黄白色闪光结晶，在空气中露光后呈红棕色。呈甜的香草和樱桃似香气。熔点37℃，沸点264℃。极易溶于乙醇和乙醚，溶于丙二醇和大多数非挥发性油，微溶于矿物油，不溶于甘油和水。天然品少量存在于笃斯越橘、甜瓜、香胡椒、鸡、雪莉酒、刺槐属等花油和香荚兰豆等中。

密度：

1.337g/cm3

熔点：

35-39 °C(lit.)

沸点：

264 °C(lit.)

闪点：

>230 °F

水溶解性：

Slightly soluble

存储条件/存储方法：

Dark Room

稳定性相关：

在夏季气温高时贮藏及在日光照射下易变颜色。常温下于稀的酸、碱中稳定。

其它信息：

1. 性状：白色结晶，具有洋茉莉花芳香。

安全信息

外观与性状：

白色或黄白色闪光结晶，在空气中露光后呈红棕色。呈甜的香草和樱桃似香气。熔点37℃，沸点264℃。极易溶于乙醇和乙醚，溶于丙二醇和大多数非挥发性油，微溶于矿物油，不溶于甘油和水。天然品少量存在于笃斯越橘、甜瓜、香胡椒、鸡、雪莉酒、刺槐属等花油和香荚兰豆等中。

密度：

1.337g/cm3

熔点：

35-39 °C(lit.)

沸点：

264 °C(lit.)

闪点：

>230 °F

水溶解性：

Slightly soluble

存储条件/存储方法：

Dark Room

稳定性相关：

在夏季气温高时贮藏及在日光照射下易变颜色。常温下于稀的酸、碱中稳定。

其它信息：

1. 性状：白色结晶，具有洋茉莉花芳香。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

TO1575000

CHEMICAL NAME :

Piperonal

CAS REGISTRY NUMBER :

120-57-0

LAST UPDATED :

199710

DATA ITEMS CITED :

12

MOLECULAR FORMULA :

C8-H6-O3

MOLECULAR WEIGHT :

150.14

WISWESSER LINE NOTATION :

T56 BO DO CHJ GVH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Human

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2700 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - excitement Behavioral - ataxia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>5 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1500 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Behavioral - ataxia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

480 mg/kg

TOXIC EFFECTS :

Lungs, Thorax, or Respiration - respiratory depression Lungs, Thorax, or Respiration - other changes

MUTATION DATA

TYPE OF TEST :

Sister chromatid exchange

TEST SYSTEM :

Bird - chicken Embryo

DOSE/DURATION :

2 mg

REFERENCE :

CHYCDW Zhonghua Yufangyixue Zazhi. Chinese Journal of Preventive Medicine. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) Beginning history not known. Volume(issue)/page/year: 20,254,1986 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83199 No. of Facilities: 128 (estimated) No. of Industries: 7 No. of Occupations: 37 No. of Employees: 7982 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83199 No. of Facilities: 6503 (estimated) No. of Industries: 46 No. of Occupations: 77 No. of Employees: 113433 (estimated) No. of Female Employees: 68861 (estimated)

毒理学数据：

1、急性毒性：大鼠经口LD50：2700mg/kg

大鼠经皮下LD50：>5mg/kg

大鼠腹膜腔LD50：1500mg/kg

小鼠腹膜腔LC50：480mg/kg

狗经口LD50：5mg/kg

豚鼠经口LD50：2 mg/kg

兔子经口LD50：5mg/kg

2、变性：人体淋巴细胞：120ug/L；鸡胚胎：2mg

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name: Piperonal
REACH No.: A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No.: 120-57-0
Relevant identified uses of the substance or mixture and uses advised against
Identified uses: Laboratory chemicals, Manufacture of substances


SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Skin irritation (Category 2), H315
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi IrritantR38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal wordWarning
Hazard statement(s)
H315Causes skin irritation.
Precautionary statement(s)none
Supplemental Hazardnone
Statements
Other hazards - none
SECTION 3: Composition/information on ingredients
Substances
Formula: C8H6O3
Molecular Weight: 150,13 g/mol
CAS-No.: 120-57-0
EC-No.: 204-409-7
Hazardous ingredients according to Regulation (EC) No 1272/2008
ComponentClassificationConcentration
Piperonal
CAS-No.120-57-0Skin Irrit. 2; H315<= 100 %
EC-No.204-409-7
Hazardous ingredients according to Directive 1999/45/EC
ComponentClassificationConcentration
Piperonal
CAS-No.120-57-0Xi, R38<= 100 %
EC-No.204-409-7
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16
SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available
SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available
SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.
SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Light sensitive.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated
SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
the environment must be avoided.
SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) AppearanceForm: solid
Colour: colourless
b) Odourno data available
c) Odour Thresholdno data available
d) pHno data available
e) Melting point/freezingMelting point/range: 33 - 38 °C
point
f) Initial boiling point and 263 °C at 1.013 hPa
boiling range
g) Flash point65,62 °C
h) Evapouration rateno data available
i) Flammability (solid, gas) no data available
j) Upper/lowerno data available
flammability or
explosive limits
k) Vapour pressure1 hPa at 87 °C
l) Vapour densityno data available
m) Relative densityno data available
n) Water solubilityno data available
o) Partition coefficient: n- log Pow: 1,05
octanol/water
p) Auto-ignitionno data available
temperature
q) Decompositionno data available
temperature
r) Viscosityno data available
s) Explosive propertiesno data available
t) Oxidizing propertiesno data available
Other safety information
no data available
SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents, Strong bases
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5
SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
LD50 Oral - rat - 2.700 mg/kg
Remarks: Behavioral:Somnolence (general depressed activity). Behavioral:Excitement. Behavioral:Ataxia.
LD50 Dermal - rat - > 5.000 mg/kg
Skin corrosion/irritation
Skin - guinea pig
Result: Skin irritation - 48 h
Serious eye damage/eye irritation
Eyes - rabbit
Result: Mild eye irritation - 48 h
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
Human
lymphocyte
Sister chromatid exchange
Chicken
Embryo
Sister chromatid exchange
Carcinogenicity
IARC:No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: TO1575000
Central nervous system depression, To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
Harmful to aquatic life.
no data available
SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.
SECTION 14: Transport information
UN number
ADR/RID: -IMDG: -IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA:Not dangerous goods
Transport hazard class(es)
ADR/RID: -IMDG: -IATA: -
Packaging group
ADR/RID: -IMDG: -IATA: -
Environmental hazards
ADR/RID: noIMDG Marine pollutant: noIATA: no
Special precautions for user
no data available
SECTION 15 - REGULATORY INFORMATION
N/A
SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：39.16

2、 摩尔体积（cm³/mol）：112.2

3、 等张比容（90.2K）：307.6

4、 表面张力（dyne/cm）：56.4

5、 介电常数：

6、 偶极距（10^-24cm³）：

7、 极化率：15.52

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积35.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:157

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:0

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