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3-Propylphenol

HCID 69302
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
621-27-2
Standard SMILES
CCCc1cccc(O)c1
InChIKey
MPWGZBWDLMDIHO-UHFFFAOYSA-N
Molecular formula
C9H12O
Average molar mass
136.19 g/mol
Monoisotopic mass
136.088815

Names & identifiers

Preferred name
3-Propylphenol
IUPAC
3-propylphenol
English name
3-n-Propylphenol
Molecular formula
C9H12O
Molecular weight
136.19

Names & synonyms

3-n-Propylphenol3-Propylphenol621-27-2m-PropylphenolPhenol, 3-propyl-1-Hydroxy-3-n-propylbenzene593R721CICNSC-46998DTXSID10211145RefChem:95384DTXCID10133636210-675-5
Show more names
m-n-Propylphenol3-Propylphenol, 99%
Phenol, m-propyl-3-propyl-phenolMFCD016321303-PropylphenoMETA-PROPYLPHENOL3-Propylphenol, AldrichCPRSCHEMBL216654CHEMBL467077

Database identifiers

CAS
621-27-2
PubChem CID
69302
DTXSID
DTXSID10211145
ChEMBL
CHEMBL467077
ChEBI
CHEBI:233241
UNII
593R721CIC
EC Number
210-675-5
Nikkaji
J134.393I

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
10
Formal charge
0
Complexity
90

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1236;1285

2250;2246

Physicochemical properties

Melting point
26 °C · 26°C
Boiling point
229 · 229-231°C
Density
0.987 · 0.9870
RTECS
8594000 · SM8594000
refractive index
1.525 · 1.5250
Flash point
229 · 229-231°C
storage temp.
2 · 2-8°C
pka
10.07 · 10.07±0.10(Predicted)
form
liquid
Odor
truffle
Water Solubility
Soluble in water.
InChI
1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3
InChIKey
MPWGZBWDLMDIHO-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302+H312 (57.4%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal];H302 (94.1%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (57.4%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (63.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H317 (36.8%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (38.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H332 (36.8%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (57.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 4 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.

Hazard information

Regulatory Information · 2 items

Chemical: Phenol, 3-propyl-;Specific Information Requirement: Obligations to provide information apply. These obligations are:;1. A person introducing this chemical must tell us in writing within 28 calendar days if any of the following circumstances have occurred in relation to their introduction (importation or manufacture):;a. the introduction volume of the chemical exceeds 1 tonne per annum;b. the chemical is intended to be introduced at > 1% concentration;c. the concentration of the chemical exceeds or is intended to exceed 0.1% in leave-on cosmetic products, 0.4% in air fresheners and rinse-off cosmetic products and 0.7% in other household products;2. A person who introduces this chemical must tell us in writing within 28 calendar days if they become aware of any of the following circumstances, namely, that since the assessment under the Industrial Chemicals (Notification and Assessment) Act 1989:;a. the function or use of the chemical has changed, or is likely to change, significantly;;b. the amount of the chemical being introduced has increased, or is likely to increase, significantly;;c. in the case of a chemical not manufactured, or proposed to be manufactured, in Australia at the time of the assessment—it has begun to be manufactured in Australia;;d. the method of manufacture of the chemical in Australia has changed, or is likely to change, in a way that may result in an increased risk of an adverse effect of the chemical on occupational health and safety, public health or the environment;;e. additional information has become available to the person as to an adverse effect of the chemical on occupational health and safety, public health or the environment.

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 3-propyl-: ACTIVE

Applications

Uses3-n-Propylphenol, is used to produce 2,4,5,6-tetrabromo-3-propylphenol. This reaction will need reagent bromine, aluminum powder.

Suppliers61 total

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
Hebei Jingbo New Material Technology Co., Ltd+86-19931165850 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
合肥胜航医药科技有限公司19156016681 18326946292 · [email protected]
HebeiShuoshengImportandExportco.,Ltd+86-18532138899 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

8 records
New reaction record
HRID 120912 reaction equation
HRID 120912As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 445426 reaction equation
HRID 445426As reactantuspto-grants-2013_07
HRID 602828 reaction equation
HRID 602828As reactantuspto-grants-2011_03
HRID 684306 reaction equation
HRID 684306As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 865879 reaction equation
HRID 865879As productuspto-grants-1996_10
HRID 1517726 reaction equation
HRID 1517726As reactantuspto-grants-2012_07
HRID 2035411 reaction equation
HRID 2035411As reactantuspto-grants-2013_11
HRID 2389299 reaction equation
HRID 2389299As reactantuspto-grants-2012_09

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
SMILES
CCCc1cccc(O)c1
LogP
3.062 · 3.062 (est)
FDA UNII
593 R721CIC · 593R721CIC
EPA Substance Registry System
3 · Phenol, 3-propyl- (621-27-2)
UNSPSC Code
12352200 · 12352200
Symbol(GHS)
5 · GHS05,GHS07
Signal word
Danger
Hazard statements
302 · H302+H312-H314-H335
Precautionary statements
261 · P261-P280-P305+P351+P338-P310
Hazard Codes
C,Xn
Risk Statements
20 · 20/21/22-36/37/38-34
Safety Statements
26 · 26-36/37/39-45
RIDADR
3145 · 3145
WGK Germany
3 · 3
TSCA
TSCA listed
HazardClass
8 · 8
PackingGroup
III
Storage Class
8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications
4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 OralSkin Corr. 1CSTOT SE 3
Limited Quantities
5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (94.1%);Acute Tox. 4 (57.4%);Skin Corr. 1C (63.2%);Skin Sens. 1B (36.8%);Eye Dam. 1 (38.2%);Acute Tox. 4 (36.8%);STOT SE 3 (57.4%)

Regulatory information

Regulatory Information · 2 items

Chemical: Phenol, 3-propyl-;Specific Information Requirement: Obligations to provide information apply. These obligations are:;1. A person introducing this chemical must tell us in writing within 28 calendar days if any of the following circumstances have occurred in relation to their introduction (importation or manufacture):;a. the introduction volume of the chemical exceeds 1 tonne per annum;b. the chemical is intended to be introduced at > 1% concentration;c. the concentration of the chemical exceeds or is intended to exceed 0.1% in leave-on cosmetic products, 0.4% in air fresheners and rinse-off cosmetic products and 0.7% in other household products;2. A person who introduces this chemical must tell us in writing within 28 calendar days if they become aware of any of the following circumstances, namely, that since the assessment under the Industrial Chemicals (Notification and Assessment) Act 1989:;a. the function or use of the chemical has changed, or is likely to change, significantly;;b. the amount of the chemical being introduced has increased, or is likely to increase, significantly;;c. in the case of a chemical not manufactured, or proposed to be manufactured, in Australia at the time of the assessment—it has begun to be manufactured in Australia;;d. the method of manufacture of the chemical in Australia has changed, or is likely to change, in a way that may result in an increased risk of an adverse effect of the chemical on occupational health and safety, public health or the environment;;e. additional information has become available to the person as to an adverse effect of the chemical on occupational health and safety, public health or the environment.

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Safety data

wgk
3
tsca
TSCA listed
ridadr
3145
risk_code
20/21/22-36/37/38-34
Signal word
Danger
Symbol(GHS)
GHS05,GHS07
hazard_code
C,Xn
safety_code
26-36/37/39-45
hazard_class
8
Storage Class
8A - Combustible corrosive hazardous materials
packing_group
III
Hazard statements
H302+H312-H314-H335
Limited Quantities
5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 OralSkin Corr. 1CSTOT SE 3
Precautionary statements
P261-P280-P305+P351+P338-P310
普善实业(陕西)有限公司
029-81310890 18165209495 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Aladdin Scientific[email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎(中国)化学有限公司400-6106006 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
吉良化学21-62165282 · [email protected]
TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]
赛纳斯特化学(欢迎点击联系)021-60343070
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
常州沃邦生物科技有限公司18602586511 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
BOC Sciences16314854226 · [email protected]
南京艾比克斯生化科技有限公司025-87193546 18652950785 · [email protected]
河北赛利生物科技有限公司18932901920 · [email protected]
BOC Sciences[email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
石家庄艾莱斯医药科技有限公司0311-85150550 18932901920 · [email protected]
上海玉函化工有限公司021-61469567 13774476675 · [email protected]
上海茉馥医药科技有限公司+86-188369842 +86-15618151133 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
湖北达豪化工有限公司027-027-59106191 13986034860 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海锋基医药科技有限公司15555063509 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]