Basic information
- Standard SMILES
CC(C)(C)c1ccc(CCC=O)cc1- InChIKey
FZJUFJKVIYFBSY-UHFFFAOYSA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.1357652
Names & identifiers
- Preferred name
- Bourgeonal
- IUPAC
- 3-(4-tert-butylphenyl)propanal
- English name
- BOURGEONAL
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
Bourgeonal3-(4-tert-butylphenyl)propanal18127-01-0Benzenepropanal, 4-(1,1-dimethylethyl)-DTXSID6044808H3XVS6E70VDTXCID4024808RefChem:121158242-016-23-(4-(tert-Butyl)phenyl)propanal4-(1,1-Dimethylethyl)benzenepropanalp-tert-Butyldihydrocinnamaldehyde
Show more names
3-(4-tert-Butylphenyl)propionaldehydBoesenbergialBourgeonal (>Einecs 242-016-2
3-(4-tert-Butylphenyl)propionaldehydep-tert-Butylhydrocinnamic aldehydeMFCD00169819BRN 2439407Bourgeonal (>90%)3-(4-tert-Butylphenyl)propanal #3-(4-tert-Butyl-phenyl)propionaldehyde3-(4-tert-butyl-phenyl)-propionaldehyde
Database identifiers
- CAS
18127-01-0- PubChem CID
- 64832
- DTXSID
DTXSID6044808- ChEMBL
CHEMBL3183621- UNII
- H3XVS6E70V
- EC Number
- 242-016-2
- Nikkaji
- J260.882K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-tert-Butyldihydrocinnamaldehyde) -> IFRA transparency List
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionLiquid
Collision Cross Section93.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044808]
Physicochemical properties
- Boiling point
- 265.8 °C · 265.8°C (rough estimate)
- Density
- 0.959 · 0.959
- vapor pressure
- 0.2 Pa · 0.2Pa at 20℃
- RTECS
- 8100070 · DA8100070
- refractive index
- 1.51 · 1.5100
- storage temp.
- Refrigerator, Under Inert Atmosphere
- solubility
- Chloroform, DMSO, Ethyl Acetate
- form
- Colorless oil.
- color
- Colourless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fresh watery floral cyclamen sweet
- Odor Type
- floral
- Water Solubility
- 132 mg/L · 132mg/L at 20℃
- Sensitive
- Air Sensitive
- Henry's Law Constant
- 1.1 · 1.1×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Stability
- Air Sensitive
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
- InChIKey
- FZJUFJKVIYFBSY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(CCC=O)cc1
- LogP
- 3.2 · 3.2
- CAS DataBase Reference
- 18127 · 18127-01-0
- EWG's Food Scores
- 1 · 1-3
- FDA UNII
- 3 XVS6E70V · H3XVS6E70V
- EPA Substance Registry System
- 4 · Benzenepropanal, 4-(1,1-dimethylethyl)- (18127-01-0)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H317-H361d-H411
- Precautionary statements
- 202 · P202-P261-P273-P280-P301+P310-P302+P352
- Hazard Codes
- Xi,N,Xn
- Risk Statements
- 22 · 22-43-51/53-62
- Safety Statements
- 36 · 36/37-61
- WGK Germany
- 2 · WGK 2
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 2Repr. 2Skin Sens. 1
- Toxicity
- 5 gm/kg · rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 287, 1988.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1613) of reports.
Danger
H301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1613 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Hazard information
Regulatory Information
Chemical: Benzenepropanal, 4-(1,1-dimethylethyl)-
Benzenepropanal, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, 4-(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 08-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12753
Benzenepropanal, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Phenyl propanaldehydes
Hazard Classes and Categories
Acute Tox. 3 (19.2%)
Flammable liquids - Category 4
Reproductive toxicity - Category 1B
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- Toxicity
- rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 287, 1988.
- risk_code
- 22-43-51/53-62
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- Xi,N,Xn
- safety_code
- 36/37-61
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H317-H361d-H411
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Repr. 2Skin Sens. 1
- Precautionary statements
- P202-P261-P273-P280-P301+P310-P302+P352
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 27,702 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
p-tert-Butyldihydrocinnamaldehyde
Benzenepropanal, 4-(1,1-dimethylethyl)-; 3-(4-tert-Butylphenyl)propionaldehyde; Bourgeonal (commercial name); Liliphenal (commercial name)
IFRA_STD_014.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 21 consumer products that contain 3-(4-tert-Butylphenyl)propionaldehydeââ¬Â¨ in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzenepropanal, 4-(1,1-dimethylethyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0041 [Products applied to the lips]
0.025 [Products applied to the axillae]
0.025 [Products applied to the face/body using fingertips]
0.47 [Products related to fine fragrances]
0.12 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.029 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Applications
UsesA potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemi cal communication between sperm and egg and may be used to manipulate or block fertilization.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉鹏垒生物科技有限公司15871464247 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
Syntechem Co.,Ltd[email protected]
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艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
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湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
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Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
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Related reactions
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