Basic information
- CAS
471-77-2- Standard SMILES
CC(C)=C1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1- InChIKey
KGMSWPSAVZAMKR-ONCXSQPRSA-N- Molecular formula
- C20H30O2
- Average molar mass
- 302.5 g/mol
- Monoisotopic mass
- 302.2245802
Overview
Neoabietic acid is a diterpenoid.
Names & identifiers
- Preferred name
- Neoabietic acid
- IUPAC
- (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
- English name
- Neoabietic acid
- Molecular formula
- C20H30O2
- Molecular weight
- 302.45
Names & synonyms
NEOABIETIC ACID471-77-2UNII-8I5YI4CXJ78I5YI4CXJ7CTCM 189Podocarp-8(14)-en-15-oic acid, 13-isopropylidene-NSC 5007NSC-5007(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidBRN 2702391CTCM-189DTXSID8022038
Show more names
NeoabieticKGMSWPSAVZAMKR-OTGCGEFBSA-NNEOABIETIC ACID, STANDARD FOR GCAbieta-8(14),13(15)-dien-18-oic acid13-isopropylidene-podocarp-8(14)-en-15-oicaci13-Isopropylidenepodocarp-8(14)-en-18-oic acid
4-09-00-02177 (Beilstein Handbook Reference)1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R,4aR,4bS,10aR)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1theta-(1alpha,4abeta,4balpha,10aalpha))-NeoabietateRefChem:165074DTXCID3020381-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 552
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]
Physicochemical properties
- Melting point
- 173.25 °C · 173.25°C
- Boiling point
- 383.47 °C · 383.47°C (rough estimate)
- Density
- 1.06 · 1.06
- refractive index
- 1.498 · 1.4980 (estimate)
- pka
- 4.68 · 4.68±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 I5YI4CXJ7 · 8I5YI4CXJ7
- EPA Substance Registry System
- 1 · 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.))- (471-77-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-23
- wgk
- 3
- rtecs
- TP8740000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesNeoabietic Acid is a derivative of Gum Rosin (G855500). It is an abietane-type of diterpene resin acid and reduces the consumption rate, feeding efficiency, and growth rate of the larch sawfly (Pristiphora erichsonii) when applied to their natural food.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers14 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Related reactions
1 records
Compound notes
Loading…